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/siRNA_1_NQO-7c5cfbb5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_NQO-7c5cfbb5/inputs/seq.fa: 2 curr_seq: _AAAGUUCAUAGCAUAGAGGUC_ curr_seq: _CCUCUAUGCUAUGAACUUUAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAGUUCAUAGCAUAGAGGUC chainId: B, chainSeq: CCUCUAUGCUAUGAACUUUAA 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siRNA_1_NQO-7c5cfbb5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_NQO-7c5cfbb5/inputs/seq.fa: 2 curr_seq: _AAAGUUCAUAGCAUAGAGGUC_ curr_seq: _CCUCUAUGCUAUGAACUUUAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAGUUCAUAGCAUAGAGGUC chainId: B, chainSeq: CCUCUAUGCUAUGAACUUUAA 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siRNA_1_NQO-7c5cfbb5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_NQO-7c5cfbb5/inputs/seq.fa: 2 curr_seq: _AAAGUUCAUAGCAUAGAGGUC_ curr_seq: _CCUCUAUGCUAUGAACUUUAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAGUUCAUAGCAUAGAGGUC chainId: B, chainSeq: CCUCUAUGCUAUGAACUUUAA 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siRNA_1_NQO-7c5cfbb5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_NQO-7c5cfbb5/inputs/seq.fa: 2 curr_seq: _AAAGUUCAUAGCAUAGAGGUC_ curr_seq: _CCUCUAUGCUAUGAACUUUAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAGUUCAUAGCAUAGAGGUC chainId: B, chainSeq: CCUCUAUGCUAUGAACUUUAA 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siRNA_1_NQO-7c5cfbb5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_NQO-7c5cfbb5/inputs/seq.fa: 2 curr_seq: _AAAGUUCAUAGCAUAGAGGUC_ curr_seq: _CCUCUAUGCUAUGAACUUUAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAGUUCAUAGCAUAGAGGUC chainId: B, chainSeq: CCUCUAUGCUAUGAACUUUAA 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siRNA_1_NQO-7c5cfbb5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_NQO-7c5cfbb5/inputs/seq.fa: 2 curr_seq: _AAAGUUCAUAGCAUAGAGGUC_ curr_seq: _CCUCUAUGCUAUGAACUUUAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAGUUCAUAGCAUAGAGGUC chainId: B, chainSeq: CCUCUAUGCUAUGAACUUUAA 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siRNA_1_NQO-7c5cfbb5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_NQO-7c5cfbb5/inputs/seq.fa: 2 curr_seq: _AAAGUUCAUAGCAUAGAGGUC_ curr_seq: _CCUCUAUGCUAUGAACUUUAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAGUUCAUAGCAUAGAGGUC chainId: B, chainSeq: CCUCUAUGCUAUGAACUUUAA 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siRNA_1_NQO-7c5cfbb5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_NQO-7c5cfbb5/inputs/seq.fa: 2 curr_seq: _AAAGUUCAUAGCAUAGAGGUC_ curr_seq: _CCUCUAUGCUAUGAACUUUAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAGUUCAUAGCAUAGAGGUC chainId: B, chainSeq: CCUCUAUGCUAUGAACUUUAA 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siRNA_1_NQO-7c5cfbb5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_NQO-7c5cfbb5/inputs/seq.fa: 2 curr_seq: _AAAGUUCAUAGCAUAGAGGUC_ curr_seq: _CCUCUAUGCUAUGAACUUUAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAGUUCAUAGCAUAGAGGUC chainId: B, chainSeq: CCUCUAUGCUAUGAACUUUAA 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siRNA_1_NQO-7c5cfbb5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_NQO-7c5cfbb5/inputs/seq.fa: 2 curr_seq: _AAAGUUCAUAGCAUAGAGGUC_ curr_seq: _CCUCUAUGCUAUGAACUUUAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAGUUCAUAGCAUAGAGGUC chainId: B, chainSeq: CCUCUAUGCUAUGAACUUUAA 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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: -98.685286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.685286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.685286 (E_RNA) where: Base-Base interactions energy: 2.439 where: short stacking energy: 2.439 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -98.685286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.685286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.685286 (E_RNA) where: Base-Base interactions energy: 2.439 where: short stacking energy: 2.439 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -98.685286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.685286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.685286 (E_RNA) where: Base-Base interactions energy: 2.439 where: short stacking energy: 2.439 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -98.685286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.685286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.685286 (E_RNA) where: Base-Base interactions energy: 2.439 where: short stacking energy: 2.439 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -98.685286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.685286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.685286 (E_RNA) where: Base-Base interactions energy: 2.439 where: short stacking energy: 2.439 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.147 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -98.685286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.685286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.685286 (E_RNA) where: Base-Base interactions energy: 2.439 where: short stacking energy: 2.439 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -98.685286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.685286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.685286 (E_RNA) where: Base-Base interactions energy: 2.439 where: short stacking energy: 2.439 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -98.685286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.685286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.685286 (E_RNA) where: Base-Base interactions energy: 2.439 where: short stacking energy: 2.439 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.147 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -98.685286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.685286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.685286 (E_RNA) where: Base-Base interactions energy: 2.439 where: short stacking energy: 2.439 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.147 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -98.685286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.685286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.685286 (E_RNA) where: Base-Base interactions energy: 2.439 where: short stacking energy: 2.439 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -251.962505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.962505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.962505 (E_RNA) where: Base-Base interactions energy: -119.616 where: short stacking energy: -105.214 Base-Backbone interact. energy: -0.029 local terms energy: -132.318230 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -205.133259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.133259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.133259 (E_RNA) where: Base-Base interactions energy: -89.982 where: short stacking energy: -82.363 Base-Backbone interact. energy: -0.013 local terms energy: -115.138409 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -15.847 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: 2 Temperature: 1.000000 Total energy: -213.614401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.614401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.614401 (E_RNA) where: Base-Base interactions energy: -100.086 where: short stacking energy: -85.913 Base-Backbone interact. energy: -0.105 local terms energy: -113.423691 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -17.613 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -179.862621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.862621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.862621 (E_RNA) where: Base-Base interactions energy: -71.898 where: short stacking energy: -58.269 Base-Backbone interact. energy: -1.243 local terms energy: -106.721595 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -10.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -172.011847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.011847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.011847 (E_RNA) where: Base-Base interactions energy: -56.880 where: short stacking energy: -56.782 Base-Backbone interact. energy: -0.220 local terms energy: -115.236865 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -21.304 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: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -163.018642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.018642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.018642 (E_RNA) where: Base-Base interactions energy: -66.892 where: short stacking energy: -62.809 Base-Backbone interact. energy: -0.097 local terms energy: -96.029201 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -7.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -157.506178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.506178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.506178 (E_RNA) where: Base-Base interactions energy: -61.836 where: short stacking energy: -56.929 Base-Backbone interact. energy: -0.101 local terms energy: -96.315886 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -149.260558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.260558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.260558 (E_RNA) where: Base-Base interactions energy: -54.925 where: short stacking energy: -54.925 Base-Backbone interact. energy: -0.977 local terms energy: -93.358536 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -12.438 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -174.657558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.657558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.657558 (E_RNA) where: Base-Base interactions energy: -91.536 where: short stacking energy: -40.771 Base-Backbone interact. energy: -0.471 local terms energy: -82.650486 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -1.998 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -138.135649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.135649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.135649 (E_RNA) where: Base-Base interactions energy: -46.469 where: short stacking energy: -46.469 Base-Backbone interact. energy: -0.095 local terms energy: -91.571817 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -10.973 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -240.947178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.947178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.947178 (E_RNA) where: Base-Base interactions energy: -112.886 where: short stacking energy: -88.498 Base-Backbone interact. energy: -0.923 local terms energy: -127.137834 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -27.857 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: 3 Temperature: 0.950000 Total energy: -232.847930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.847930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.847930 (E_RNA) where: Base-Base interactions energy: -122.540 where: short stacking energy: -60.565 Base-Backbone interact. energy: -0.442 local terms energy: -109.865064 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -11.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -239.174159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.174159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.174159 (E_RNA) where: Base-Base interactions energy: -122.597 where: short stacking energy: -75.398 Base-Backbone interact. energy: -0.669 local terms energy: -115.908456 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -13.515 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -198.816940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.816940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.816940 (E_RNA) where: Base-Base interactions energy: -94.436 where: short stacking energy: -72.101 Base-Backbone interact. energy: -0.740 local terms energy: -104.831866 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -7.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -177.974637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.974637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.974637 (E_RNA) where: Base-Base interactions energy: -67.842 where: short stacking energy: -56.960 Base-Backbone interact. energy: -0.128 local terms energy: -110.004709 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -7.934 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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -179.457600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.457600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.457600 (E_RNA) where: Base-Base interactions energy: -75.358 where: short stacking energy: -62.553 Base-Backbone interact. energy: 0.517 local terms energy: -104.616489 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -10.187 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -217.780025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.780025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.780025 (E_RNA) where: Base-Base interactions energy: -125.123 where: short stacking energy: -56.423 Base-Backbone interact. energy: -0.550 local terms energy: -94.114730 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -4.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -249.910380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.910380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.910380 (E_RNA) where: Base-Base interactions energy: -136.156 where: short stacking energy: -66.557 Base-Backbone interact. energy: -1.369 local terms energy: -112.384896 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -12.185 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -141.026476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.026476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.026476 (E_RNA) where: Base-Base interactions energy: -47.756 where: short stacking energy: -48.356 Base-Backbone interact. energy: -0.101 local terms energy: -93.169139 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -10.060 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -122.294924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.294924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.294924 (E_RNA) where: Base-Base interactions energy: -42.133 where: short stacking energy: -24.451 Base-Backbone interact. energy: -0.852 local terms energy: -79.310026 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: 10.545 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: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -261.682583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.682583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.682583 (E_RNA) where: Base-Base interactions energy: -124.511 where: short stacking energy: -105.380 Base-Backbone interact. energy: -0.113 local terms energy: -137.058677 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -17.007 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: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -300.539950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.539950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.539950 (E_RNA) where: Base-Base interactions energy: -192.471 where: short stacking energy: -83.390 Base-Backbone interact. energy: -0.964 local terms energy: -107.104838 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -18.379 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: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -220.799535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.799535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.799535 (E_RNA) where: Base-Base interactions energy: -110.981 where: short stacking energy: -74.544 Base-Backbone interact. energy: 3.355 local terms energy: -113.173129 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -13.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -216.355438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.355438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.355438 (E_RNA) where: Base-Base interactions energy: -107.627 where: short stacking energy: -55.290 Base-Backbone interact. energy: 0.999 local terms energy: -109.727110 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -10.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -211.386969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.386969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.386969 (E_RNA) where: Base-Base interactions energy: -110.930 where: short stacking energy: -61.605 Base-Backbone interact. energy: -1.171 local terms energy: -99.285732 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -163.246492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.246492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.246492 (E_RNA) where: Base-Base interactions energy: -59.341 where: short stacking energy: -36.976 Base-Backbone interact. energy: 0.269 local terms energy: -105.973012 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -1.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -263.156057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.156057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.156057 (E_RNA) where: Base-Base interactions energy: -163.118 where: short stacking energy: -70.897 Base-Backbone interact. energy: -0.525 local terms energy: -99.513182 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -10.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -263.846551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.846551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.846551 (E_RNA) where: Base-Base interactions energy: -168.294 where: short stacking energy: -71.458 Base-Backbone interact. energy: -0.458 local terms energy: -95.093935 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -11.176 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: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -136.019227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.019227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.019227 (E_RNA) where: Base-Base interactions energy: -37.908 where: short stacking energy: -37.908 Base-Backbone interact. energy: -0.455 local terms energy: -97.656148 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -3.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -125.714879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.714879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.714879 (E_RNA) where: Base-Base interactions energy: -35.353 where: short stacking energy: -16.252 Base-Backbone interact. energy: -1.013 local terms energy: -89.348830 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: 9.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -269.387705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.387705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.387705 (E_RNA) where: Base-Base interactions energy: -142.518 where: short stacking energy: -93.369 Base-Backbone interact. energy: -0.523 local terms energy: -126.346663 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -19.361 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: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -336.508326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.508326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.508326 (E_RNA) where: Base-Base interactions energy: -212.877 where: short stacking energy: -105.013 Base-Backbone interact. energy: -0.535 local terms energy: -123.095444 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -24.963 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: 5 Temperature: 1.000000 Total energy: -245.522706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.522706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.522706 (E_RNA) where: Base-Base interactions energy: -143.099 where: short stacking energy: -81.232 Base-Backbone interact. energy: -0.300 local terms energy: -102.583425 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -11.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -233.252465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.252465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.252465 (E_RNA) where: Base-Base interactions energy: -134.812 where: short stacking energy: -70.871 Base-Backbone interact. energy: -0.703 local terms energy: -97.737676 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -5.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -260.035810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.035810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.035810 (E_RNA) where: Base-Base interactions energy: -153.332 where: short stacking energy: -85.681 Base-Backbone interact. energy: -0.105 local terms energy: -106.888998 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -17.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -293.911580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.911580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.911580 (E_RNA) where: Base-Base interactions energy: -181.492 where: short stacking energy: -85.534 Base-Backbone interact. energy: -0.155 local terms energy: -112.264928 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -27.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -163.329672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.329672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.329672 (E_RNA) where: Base-Base interactions energy: -58.030 where: short stacking energy: -56.060 Base-Backbone interact. energy: 0.593 local terms energy: -105.893080 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -11.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -295.473713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.473713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.473713 (E_RNA) where: Base-Base interactions energy: -181.448 where: short stacking energy: -68.729 Base-Backbone interact. energy: -0.519 local terms energy: -113.506220 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -11.488 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: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -139.333088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.333088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.333088 (E_RNA) where: Base-Base interactions energy: -47.380 where: short stacking energy: -45.375 Base-Backbone interact. energy: -0.157 local terms energy: -91.796016 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -4.827 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: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -134.257810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.257810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.257810 (E_RNA) where: Base-Base interactions energy: -53.816 where: short stacking energy: -31.020 Base-Backbone interact. energy: 0.207 local terms energy: -80.648786 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -0.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -346.759679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.759679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.759679 (E_RNA) where: Base-Base interactions energy: -216.002 where: short stacking energy: -95.244 Base-Backbone interact. energy: -0.444 local terms energy: -130.314113 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -17.894 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: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -243.756722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.756722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.756722 (E_RNA) where: Base-Base interactions energy: -131.110 where: short stacking energy: -73.723 Base-Backbone interact. energy: -0.909 local terms energy: -111.737713 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -14.290 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: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -318.620181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.620181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.620181 (E_RNA) where: Base-Base interactions energy: -192.988 where: short stacking energy: -101.056 Base-Backbone interact. energy: 0.072 local terms energy: -125.705004 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -254.494862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.494862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.494862 (E_RNA) where: Base-Base interactions energy: -142.873 where: short stacking energy: -68.842 Base-Backbone interact. energy: 0.255 local terms energy: -111.876842 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -8.240 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: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -329.463313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.463313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.463313 (E_RNA) where: Base-Base interactions energy: -214.396 where: short stacking energy: -89.478 Base-Backbone interact. energy: -0.137 local terms energy: -114.930327 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -20.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -240.905182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.905182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.905182 (E_RNA) where: Base-Base interactions energy: -140.263 where: short stacking energy: -74.090 Base-Backbone interact. energy: -0.852 local terms energy: -102.068240 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -15.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -328.416211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.416211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.416211 (E_RNA) where: Base-Base interactions energy: -205.750 where: short stacking energy: -85.798 Base-Backbone interact. energy: 0.672 local terms energy: -123.338335 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -25.533 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: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -157.444431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.444431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.444431 (E_RNA) where: Base-Base interactions energy: -72.482 where: short stacking energy: -64.166 Base-Backbone interact. energy: -1.333 local terms energy: -83.629308 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -9.038 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: 6 Temperature: 1.300000 Total energy: -131.258766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.258766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.258766 (E_RNA) where: Base-Base interactions energy: -50.147 where: short stacking energy: -39.144 Base-Backbone interact. energy: -0.087 local terms energy: -81.024980 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: 0.421 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: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -122.700680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.700680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.700680 (E_RNA) where: Base-Base interactions energy: -25.594 where: short stacking energy: -16.849 Base-Backbone interact. energy: -0.282 local terms energy: -96.824294 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: 0.545 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: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -370.284732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.284732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.284732 (E_RNA) where: Base-Base interactions energy: -233.502 where: short stacking energy: -105.795 Base-Backbone interact. energy: -0.125 local terms energy: -136.657835 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -24.521 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: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -328.401939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.401939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.401939 (E_RNA) where: Base-Base interactions energy: -202.870 where: short stacking energy: -88.387 Base-Backbone interact. energy: 0.098 local terms energy: -125.630355 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -19.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -218.841727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.841727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.841727 (E_RNA) where: Base-Base interactions energy: -118.949 where: short stacking energy: -66.476 Base-Backbone interact. energy: -0.727 local terms energy: -99.165593 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -11.238 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: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -392.091388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.091388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.091388 (E_RNA) where: Base-Base interactions energy: -263.943 where: short stacking energy: -112.662 Base-Backbone interact. energy: -0.135 local terms energy: -128.013163 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -272.080546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.080546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.080546 (E_RNA) where: Base-Base interactions energy: -157.787 where: short stacking energy: -80.725 Base-Backbone interact. energy: -0.281 local terms energy: -115.992988 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -14.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -341.332511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.332511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.332511 (E_RNA) where: Base-Base interactions energy: -224.355 where: short stacking energy: -103.298 Base-Backbone interact. energy: -1.226 local terms energy: -115.752052 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -24.065 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: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -243.773062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.773062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.773062 (E_RNA) where: Base-Base interactions energy: -141.552 where: short stacking energy: -73.909 Base-Backbone interact. energy: -0.042 local terms energy: -102.179725 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -7.590 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: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -149.752314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.752314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.752314 (E_RNA) where: Base-Base interactions energy: -64.385 where: short stacking energy: -44.129 Base-Backbone interact. energy: 1.007 local terms energy: -86.374588 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -2.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -138.614784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.614784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.614784 (E_RNA) where: Base-Base interactions energy: -44.015 where: short stacking energy: -39.448 Base-Backbone interact. energy: 0.054 local terms energy: -94.653515 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -0.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -141.353958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.353958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.353958 (E_RNA) where: Base-Base interactions energy: -54.323 where: short stacking energy: -45.695 Base-Backbone interact. energy: -0.255 local terms energy: -88.677230 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -403.817103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.817103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.817103 (E_RNA) where: Base-Base interactions energy: -258.037 where: short stacking energy: -125.105 Base-Backbone interact. energy: 0.217 local terms energy: -145.997322 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -337.556528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.556528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.556528 (E_RNA) where: Base-Base interactions energy: -207.948 where: short stacking energy: -91.398 Base-Backbone interact. energy: 0.237 local terms energy: -129.845524 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -15.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -396.926911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.926911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.926911 (E_RNA) where: Base-Base interactions energy: -270.550 where: short stacking energy: -110.887 Base-Backbone interact. energy: -0.580 local terms energy: -125.796076 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -214.537573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.537573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.537573 (E_RNA) where: Base-Base interactions energy: -104.539 where: short stacking energy: -63.738 Base-Backbone interact. energy: -0.025 local terms energy: -109.972804 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -5.608 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: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -363.168543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.168543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.168543 (E_RNA) where: Base-Base interactions energy: -243.627 where: short stacking energy: -98.839 Base-Backbone interact. energy: -0.233 local terms energy: -119.308512 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -23.888 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: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -231.889896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.889896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.889896 (E_RNA) where: Base-Base interactions energy: -136.930 where: short stacking energy: -57.803 Base-Backbone interact. energy: 0.928 local terms energy: -95.887910 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -8.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -237.635206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.635206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.635206 (E_RNA) where: Base-Base interactions energy: -147.969 where: short stacking energy: -58.247 Base-Backbone interact. energy: 0.171 local terms energy: -89.837451 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -0.734 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: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -166.297627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.297627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.297627 (E_RNA) where: Base-Base interactions energy: -70.253 where: short stacking energy: -47.729 Base-Backbone interact. energy: -0.590 local terms energy: -95.454340 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -8.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -136.357061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.357061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.357061 (E_RNA) where: Base-Base interactions energy: -47.927 where: short stacking energy: -41.271 Base-Backbone interact. energy: 1.744 local terms energy: -90.467174 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: 0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -132.181387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.181387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.181387 (E_RNA) where: Base-Base interactions energy: -56.895 where: short stacking energy: -27.049 Base-Backbone interact. energy: 0.766 local terms energy: -76.051747 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: 0.934 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: 9 Temperature: 0.900000 Total energy: -393.726828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.726828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.726828 (E_RNA) where: Base-Base interactions energy: -258.744 where: short stacking energy: -107.895 Base-Backbone interact. energy: -0.152 local terms energy: -134.830832 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -407.092474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.092474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.092474 (E_RNA) where: Base-Base interactions energy: -287.865 where: short stacking energy: -115.604 Base-Backbone interact. energy: -0.404 local terms energy: -118.823415 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -23.341 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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -318.715859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.715859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.715859 (E_RNA) where: Base-Base interactions energy: -187.819 where: short stacking energy: -81.720 Base-Backbone interact. energy: -0.186 local terms energy: -130.710198 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -23.562 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: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -399.050795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.050795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.050795 (E_RNA) where: Base-Base interactions energy: -277.254 where: short stacking energy: -116.566 Base-Backbone interact. energy: 1.623 local terms energy: -123.420020 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -26.476 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: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -259.162270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.162270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.162270 (E_RNA) where: Base-Base interactions energy: -154.258 where: short stacking energy: -74.798 Base-Backbone interact. energy: -1.015 local terms energy: -103.889523 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -10.298 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: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -248.964646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.964646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.964646 (E_RNA) where: Base-Base interactions energy: -146.462 where: short stacking energy: -61.104 Base-Backbone interact. energy: -0.810 local terms energy: -101.691927 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -16.896 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: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -218.927445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.927445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.927445 (E_RNA) where: Base-Base interactions energy: -135.352 where: short stacking energy: -61.850 Base-Backbone interact. energy: -0.606 local terms energy: -82.969739 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: 0.421 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: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -164.186298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.186298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.186298 (E_RNA) where: Base-Base interactions energy: -71.587 where: short stacking energy: -55.684 Base-Backbone interact. energy: 0.205 local terms energy: -92.804463 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -19.882 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: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -173.570941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.570941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.570941 (E_RNA) where: Base-Base interactions energy: -68.390 where: short stacking energy: -47.217 Base-Backbone interact. energy: -0.428 local terms energy: -104.752435 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -8.524 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: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -142.724938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.724938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.724938 (E_RNA) where: Base-Base interactions energy: -49.444 where: short stacking energy: -47.182 Base-Backbone interact. energy: 0.040 local terms energy: -93.321233 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -5.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -435.412743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.412743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.412743 (E_RNA) where: Base-Base interactions energy: -290.669 where: short stacking energy: -124.496 Base-Backbone interact. energy: -0.640 local terms energy: -144.104175 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -33.299 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: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -381.938707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.938707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.938707 (E_RNA) where: Base-Base interactions energy: -248.406 where: short stacking energy: -111.307 Base-Backbone interact. energy: -0.104 local terms energy: -133.429038 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -28.371 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: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -423.205953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.205953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.205953 (E_RNA) where: Base-Base interactions energy: -293.942 where: short stacking energy: -118.588 Base-Backbone interact. energy: -0.627 local terms energy: -128.637271 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -28.695 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: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -302.173510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.173510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.173510 (E_RNA) where: Base-Base interactions energy: -186.143 where: short stacking energy: -69.261 Base-Backbone interact. energy: 0.307 local terms energy: -116.337932 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -14.728 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: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -294.798326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.798326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.798326 (E_RNA) where: Base-Base interactions energy: -183.075 where: short stacking energy: -73.707 Base-Backbone interact. energy: -0.404 local terms energy: -111.319216 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -20.556 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: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -290.908479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.908479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.908479 (E_RNA) where: Base-Base interactions energy: -199.517 where: short stacking energy: -74.015 Base-Backbone interact. energy: 4.031 local terms energy: -95.422595 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -11.909 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: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -209.275870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.275870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.275870 (E_RNA) where: Base-Base interactions energy: -115.925 where: short stacking energy: -67.161 Base-Backbone interact. energy: -0.293 local terms energy: -93.255358 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -4.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -143.103879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.103879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.103879 (E_RNA) where: Base-Base interactions energy: -63.040 where: short stacking energy: -43.006 Base-Backbone interact. energy: -1.327 local terms energy: -78.736080 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -0.223 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: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -150.971182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.971182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.971182 (E_RNA) where: Base-Base interactions energy: -55.973 where: short stacking energy: -46.622 Base-Backbone interact. energy: -0.355 local terms energy: -94.642544 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -13.412 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: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -128.068702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.068702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.068702 (E_RNA) where: Base-Base interactions energy: -36.957 where: short stacking energy: -29.866 Base-Backbone interact. energy: -0.433 local terms energy: -90.678913 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: 1.388 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: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -438.542997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.542997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.542997 (E_RNA) where: Base-Base interactions energy: -299.374 where: short stacking energy: -131.908 Base-Backbone interact. energy: -1.503 local terms energy: -137.665744 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -30.957 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: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -434.513746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.513746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.513746 (E_RNA) where: Base-Base interactions energy: -295.829 where: short stacking energy: -123.940 Base-Backbone interact. energy: -0.851 local terms energy: -137.832841 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -30.892 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: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -366.215460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.215460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.215460 (E_RNA) where: Base-Base interactions energy: -239.378 where: short stacking energy: -94.260 Base-Backbone interact. energy: -0.299 local terms energy: -126.537917 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -306.819339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.819339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.819339 (E_RNA) where: Base-Base interactions energy: -181.867 where: short stacking energy: -78.350 Base-Backbone interact. energy: -0.315 local terms energy: -124.637280 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -23.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -338.596846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.596846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.596846 (E_RNA) where: Base-Base interactions energy: -222.161 where: short stacking energy: -98.400 Base-Backbone interact. energy: -0.265 local terms energy: -116.170841 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -20.924 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: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -305.820328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.820328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.820328 (E_RNA) where: Base-Base interactions energy: -192.905 where: short stacking energy: -96.143 Base-Backbone interact. energy: -0.398 local terms energy: -112.517495 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: 0.000 (S_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: 11 Temperature: 1.200000 Total energy: -230.365366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.365366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.365366 (E_RNA) where: Base-Base interactions energy: -123.815 where: short stacking energy: -69.611 Base-Backbone interact. energy: -0.273 local terms energy: -106.278172 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -12.621 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: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -141.664086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.664086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.664086 (E_RNA) where: Base-Base interactions energy: -49.526 where: short stacking energy: -37.433 Base-Backbone interact. energy: -0.895 local terms energy: -91.242711 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -6.219 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: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -128.026607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.026607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.026607 (E_RNA) where: Base-Base interactions energy: -51.496 where: short stacking energy: -40.359 Base-Backbone interact. energy: -1.003 local terms energy: -76.144355 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: 5.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -140.071403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.071403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.071403 (E_RNA) where: Base-Base interactions energy: -65.808 where: short stacking energy: -28.258 Base-Backbone interact. energy: -0.415 local terms energy: -73.848717 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: 6.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -450.526255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.526255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.526255 (E_RNA) where: Base-Base interactions energy: -301.306 where: short stacking energy: -131.184 Base-Backbone interact. energy: 1.446 local terms energy: -150.666758 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -432.633806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.633806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.633806 (E_RNA) where: Base-Base interactions energy: -289.926 where: short stacking energy: -109.049 Base-Backbone interact. energy: -0.419 local terms energy: -142.288730 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -382.077954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.077954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.077954 (E_RNA) where: Base-Base interactions energy: -242.991 where: short stacking energy: -104.203 Base-Backbone interact. energy: -0.147 local terms energy: -138.940589 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -24.555 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: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -329.009971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.009971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.009971 (E_RNA) where: Base-Base interactions energy: -217.412 where: short stacking energy: -90.357 Base-Backbone interact. energy: -0.514 local terms energy: -111.980478 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -18.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -288.261034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.261034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.261034 (E_RNA) where: Base-Base interactions energy: -169.012 where: short stacking energy: -70.426 Base-Backbone interact. energy: -0.495 local terms energy: -118.753699 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -17.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -327.410811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.410811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.410811 (E_RNA) where: Base-Base interactions energy: -208.364 where: short stacking energy: -82.078 Base-Backbone interact. energy: -0.087 local terms energy: -118.959795 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -16.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -235.915286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.915286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.915286 (E_RNA) where: Base-Base interactions energy: -141.676 where: short stacking energy: -57.152 Base-Backbone interact. energy: -0.681 local terms energy: -93.558425 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -8.573 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: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -141.557031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.557031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.557031 (E_RNA) where: Base-Base interactions energy: -47.763 where: short stacking energy: -28.320 Base-Backbone interact. energy: -0.867 local terms energy: -92.926474 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: 2.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -165.471587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.471587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.471587 (E_RNA) where: Base-Base interactions energy: -91.614 where: short stacking energy: -41.783 Base-Backbone interact. energy: -1.494 local terms energy: -72.363885 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -5.124 tors. eta vs tors. theta energy: -0.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -119.253325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.253325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.253325 (E_RNA) where: Base-Base interactions energy: -45.655 where: short stacking energy: -26.763 Base-Backbone interact. energy: 0.784 local terms energy: -74.382291 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: 8.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -418.666206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.666206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.666206 (E_RNA) where: Base-Base interactions energy: -279.546 where: short stacking energy: -118.197 Base-Backbone interact. energy: -0.803 local terms energy: -138.316697 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -432.557804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.557804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.557804 (E_RNA) where: Base-Base interactions energy: -293.069 where: short stacking energy: -112.095 Base-Backbone interact. energy: -0.407 local terms energy: -139.081399 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -34.823 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: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -367.615818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.615818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.615818 (E_RNA) where: Base-Base interactions energy: -244.815 where: short stacking energy: -100.923 Base-Backbone interact. energy: -0.111 local terms energy: -122.690159 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -21.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -315.063191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.063191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.063191 (E_RNA) where: Base-Base interactions energy: -191.181 where: short stacking energy: -95.743 Base-Backbone interact. energy: 0.206 local terms energy: -124.907679 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -285.363652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.363652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.363652 (E_RNA) where: Base-Base interactions energy: -161.551 where: short stacking energy: -82.442 Base-Backbone interact. energy: -0.241 local terms energy: -123.571759 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -17.426 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: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -333.441796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.441796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.441796 (E_RNA) where: Base-Base interactions energy: -229.912 where: short stacking energy: -92.521 Base-Backbone interact. energy: 0.364 local terms energy: -106.747740 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -17.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.854 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -284.817181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.817181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.817181 (E_RNA) where: Base-Base interactions energy: -184.324 where: short stacking energy: -66.122 Base-Backbone interact. energy: -1.774 local terms energy: -98.718897 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -11.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -159.331251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.331251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.331251 (E_RNA) where: Base-Base interactions energy: -62.077 where: short stacking energy: -54.865 Base-Backbone interact. energy: 0.084 local terms energy: -97.337573 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -3.213 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: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -131.455074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.455074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.455074 (E_RNA) where: Base-Base interactions energy: -50.670 where: short stacking energy: -29.509 Base-Backbone interact. energy: 1.521 local terms energy: -82.306484 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: 4.707 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: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -129.050602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.050602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.050602 (E_RNA) where: Base-Base interactions energy: -58.913 where: short stacking energy: -41.603 Base-Backbone interact. energy: 0.884 local terms energy: -73.776551 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -5.734 tors. eta vs tors. theta energy: -0.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.755 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -454.758378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.758378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.758378 (E_RNA) where: Base-Base interactions energy: -308.392 where: short stacking energy: -136.591 Base-Backbone interact. energy: -0.274 local terms energy: -146.091771 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -38.630 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: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -398.838891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.838891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.838891 (E_RNA) where: Base-Base interactions energy: -261.988 where: short stacking energy: -105.153 Base-Backbone interact. energy: -0.708 local terms energy: -136.143181 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -30.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -378.094976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.094976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.094976 (E_RNA) where: Base-Base interactions energy: -243.544 where: short stacking energy: -111.798 Base-Backbone interact. energy: -0.573 local terms energy: -133.978885 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -324.795521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.795521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.795521 (E_RNA) where: Base-Base interactions energy: -213.552 where: short stacking energy: -86.335 Base-Backbone interact. energy: -0.323 local terms energy: -110.920842 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -19.427 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: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -377.365601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.365601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.365601 (E_RNA) where: Base-Base interactions energy: -259.060 where: short stacking energy: -116.857 Base-Backbone interact. energy: -0.119 local terms energy: -118.186749 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -33.005 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: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -291.862546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.862546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.862546 (E_RNA) where: Base-Base interactions energy: -169.645 where: short stacking energy: -90.815 Base-Backbone interact. energy: -0.834 local terms energy: -121.383624 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -22.481 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: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -286.889413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.889413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.889413 (E_RNA) where: Base-Base interactions energy: -182.760 where: short stacking energy: -69.872 Base-Backbone interact. energy: 1.311 local terms energy: -105.440266 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -11.151 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: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -138.509855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.509855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.509855 (E_RNA) where: Base-Base interactions energy: -54.415 where: short stacking energy: -34.892 Base-Backbone interact. energy: -0.563 local terms energy: -83.531319 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -11.160 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: 1.927 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: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -123.217141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.217141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.217141 (E_RNA) where: Base-Base interactions energy: -33.332 where: short stacking energy: -21.191 Base-Backbone interact. energy: -0.353 local terms energy: -89.532174 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: 2.842 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: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -124.867324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.867324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.867324 (E_RNA) where: Base-Base interactions energy: -38.312 where: short stacking energy: -30.587 Base-Backbone interact. energy: -0.599 local terms energy: -87.416414 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: 0.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -457.033052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.033052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.033052 (E_RNA) where: Base-Base interactions energy: -315.924 where: short stacking energy: -135.050 Base-Backbone interact. energy: -0.570 local terms energy: -140.539818 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -36.306 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: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -413.312003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.312003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.312003 (E_RNA) where: Base-Base interactions energy: -276.949 where: short stacking energy: -123.931 Base-Backbone interact. energy: -0.302 local terms energy: -138.210332 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -419.677783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.677783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.677783 (E_RNA) where: Base-Base interactions energy: -283.935 where: short stacking energy: -116.493 Base-Backbone interact. energy: -0.169 local terms energy: -135.573871 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -31.963 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: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -367.965855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.965855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.965855 (E_RNA) where: Base-Base interactions energy: -254.947 where: short stacking energy: -114.203 Base-Backbone interact. energy: -0.662 local terms energy: -112.497426 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -5.351 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -304.817043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.817043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.817043 (E_RNA) where: Base-Base interactions energy: -191.701 where: short stacking energy: -73.755 Base-Backbone interact. energy: -0.668 local terms energy: -112.496492 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -18.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -312.408867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.408867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.408867 (E_RNA) where: Base-Base interactions energy: -196.060 where: short stacking energy: -95.415 Base-Backbone interact. energy: -0.506 local terms energy: -115.842776 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -20.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -317.884439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.884439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.884439 (E_RNA) where: Base-Base interactions energy: -207.416 where: short stacking energy: -84.905 Base-Backbone interact. energy: -1.271 local terms energy: -109.196993 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -17.749 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: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -148.305035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.305035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.305035 (E_RNA) where: Base-Base interactions energy: -46.386 where: short stacking energy: -35.769 Base-Backbone interact. energy: -0.714 local terms energy: -101.205171 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: 4.817 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: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -133.501964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.501964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.501964 (E_RNA) where: Base-Base interactions energy: -55.829 where: short stacking energy: -51.437 Base-Backbone interact. energy: -0.244 local terms energy: -77.429298 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -3.750 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: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -130.749742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.749742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.749742 (E_RNA) where: Base-Base interactions energy: -47.922 where: short stacking energy: -29.973 Base-Backbone interact. energy: 0.372 local terms energy: -83.199496 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -0.561 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: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -473.852149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.852149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.852149 (E_RNA) where: Base-Base interactions energy: -321.150 where: short stacking energy: -136.477 Base-Backbone interact. energy: -0.793 local terms energy: -151.909108 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -419.468373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.468373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.468373 (E_RNA) where: Base-Base interactions energy: -283.090 where: short stacking energy: -118.911 Base-Backbone interact. energy: -2.171 local terms energy: -136.544618 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -373.804173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.804173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.804173 (E_RNA) where: Base-Base interactions energy: -243.066 where: short stacking energy: -104.750 Base-Backbone interact. energy: -0.695 local terms energy: -130.042585 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -17.402 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: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -394.149211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.149211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.149211 (E_RNA) where: Base-Base interactions energy: -260.402 where: short stacking energy: -111.371 Base-Backbone interact. energy: -0.231 local terms energy: -133.515900 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -28.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -323.948270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.948270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.948270 (E_RNA) where: Base-Base interactions energy: -201.754 where: short stacking energy: -101.881 Base-Backbone interact. energy: -0.664 local terms energy: -121.530087 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -25.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -258.261152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.261152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.261152 (E_RNA) where: Base-Base interactions energy: -143.544 where: short stacking energy: -81.631 Base-Backbone interact. energy: -0.359 local terms energy: -116.117145 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -17.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -329.246027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.246027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.246027 (E_RNA) where: Base-Base interactions energy: -211.104 where: short stacking energy: -93.030 Base-Backbone interact. energy: -0.217 local terms energy: -117.925301 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -167.789718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.789718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.789718 (E_RNA) where: Base-Base interactions energy: -60.334 where: short stacking energy: -44.419 Base-Backbone interact. energy: -1.287 local terms energy: -106.169140 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -7.101 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: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -135.943772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.943772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.943772 (E_RNA) where: Base-Base interactions energy: -51.036 where: short stacking energy: -38.236 Base-Backbone interact. energy: 0.600 local terms energy: -85.508047 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -5.114 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: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -129.859516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.859516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.859516 (E_RNA) where: Base-Base interactions energy: -46.283 where: short stacking energy: -40.096 Base-Backbone interact. energy: 0.093 local terms energy: -83.668928 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -444.716317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.716317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.716317 (E_RNA) where: Base-Base interactions energy: -294.493 where: short stacking energy: -129.811 Base-Backbone interact. energy: -0.178 local terms energy: -150.046036 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -36.834 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: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -399.107956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.107956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.107956 (E_RNA) where: Base-Base interactions energy: -269.233 where: short stacking energy: -121.695 Base-Backbone interact. energy: -0.105 local terms energy: -129.769329 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -30.183 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: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -374.581655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.581655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.581655 (E_RNA) where: Base-Base interactions energy: -250.151 where: short stacking energy: -109.322 Base-Backbone interact. energy: -1.064 local terms energy: -123.365897 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -404.406359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.406359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.406359 (E_RNA) where: Base-Base interactions energy: -282.892 where: short stacking energy: -111.391 Base-Backbone interact. energy: -0.843 local terms energy: -120.671170 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -26.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -344.846993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.846993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.846993 (E_RNA) where: Base-Base interactions energy: -227.952 where: short stacking energy: -95.075 Base-Backbone interact. energy: -2.952 local terms energy: -113.942368 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -286.689064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.689064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.689064 (E_RNA) where: Base-Base interactions energy: -174.810 where: short stacking energy: -74.748 Base-Backbone interact. energy: -0.399 local terms energy: -111.480582 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -17.439 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: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -272.028840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.028840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.028840 (E_RNA) where: Base-Base interactions energy: -175.061 where: short stacking energy: -80.412 Base-Backbone interact. energy: -1.945 local terms energy: -95.022199 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -12.383 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: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -154.172154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.172154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.172154 (E_RNA) where: Base-Base interactions energy: -64.213 where: short stacking energy: -47.510 Base-Backbone interact. energy: -0.638 local terms energy: -89.321347 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -4.464 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: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -135.650929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.650929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.650929 (E_RNA) where: Base-Base interactions energy: -43.224 where: short stacking energy: -37.267 Base-Backbone interact. energy: -0.883 local terms energy: -92.873392 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: 2.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -132.874002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.874002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.874002 (E_RNA) where: Base-Base interactions energy: -56.858 where: short stacking energy: -44.179 Base-Backbone interact. energy: 5.745 local terms energy: -81.760983 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -2.211 tors. eta vs tors. theta energy: -10.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -423.522030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.522030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.522030 (E_RNA) where: Base-Base interactions energy: -274.173 where: short stacking energy: -132.973 Base-Backbone interact. energy: -0.396 local terms energy: -148.953631 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -39.428 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: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -428.449015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.449015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.449015 (E_RNA) where: Base-Base interactions energy: -290.054 where: short stacking energy: -135.608 Base-Backbone interact. energy: -2.743 local terms energy: -135.652708 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -34.966 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: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -447.746802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.746802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.746802 (E_RNA) where: Base-Base interactions energy: -315.089 where: short stacking energy: -130.449 Base-Backbone interact. energy: -0.999 local terms energy: -131.659023 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -31.781 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: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -384.337873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.337873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.337873 (E_RNA) where: Base-Base interactions energy: -255.740 where: short stacking energy: -103.961 Base-Backbone interact. energy: -1.199 local terms energy: -127.398165 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -28.391 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: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -340.606613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.606613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.606613 (E_RNA) where: Base-Base interactions energy: -220.434 where: short stacking energy: -94.933 Base-Backbone interact. energy: -0.210 local terms energy: -119.962524 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -19.560 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: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -278.324702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.324702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.324702 (E_RNA) where: Base-Base interactions energy: -169.883 where: short stacking energy: -87.682 Base-Backbone interact. energy: -1.124 local terms energy: -107.317490 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -19.269 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: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -283.463631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.463631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.463631 (E_RNA) where: Base-Base interactions energy: -175.883 where: short stacking energy: -76.818 Base-Backbone interact. energy: -0.274 local terms energy: -107.306615 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -13.106 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: 18 Temperature: 1.250000 Total energy: -146.746283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.746283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.746283 (E_RNA) where: Base-Base interactions energy: -61.276 where: short stacking energy: -47.747 Base-Backbone interact. energy: -1.730 local terms energy: -84.282593 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: 1.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -157.800891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.800891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.800891 (E_RNA) where: Base-Base interactions energy: -65.493 where: short stacking energy: -39.716 Base-Backbone interact. energy: -0.133 local terms energy: -92.175638 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -8.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -123.691586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.691586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.691586 (E_RNA) where: Base-Base interactions energy: -52.709 where: short stacking energy: -35.595 Base-Backbone interact. energy: 0.037 local terms energy: -71.961343 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: 2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -419.498062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.498062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.498062 (E_RNA) where: Base-Base interactions energy: -261.604 where: short stacking energy: -125.201 Base-Backbone interact. energy: 0.226 local terms energy: -158.119535 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -41.967 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: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -450.529349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.529349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.529349 (E_RNA) where: Base-Base interactions energy: -312.982 where: short stacking energy: -128.264 Base-Backbone interact. energy: -0.328 local terms energy: -137.219244 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -404.132780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.132780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.132780 (E_RNA) where: Base-Base interactions energy: -267.384 where: short stacking energy: -120.917 Base-Backbone interact. energy: -0.391 local terms energy: -136.357460 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -32.003 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: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -402.110708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.110708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.110708 (E_RNA) where: Base-Base interactions energy: -280.132 where: short stacking energy: -104.347 Base-Backbone interact. energy: -0.288 local terms energy: -121.691273 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -348.524700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.524700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.524700 (E_RNA) where: Base-Base interactions energy: -235.680 where: short stacking energy: -106.202 Base-Backbone interact. energy: -0.460 local terms energy: -112.384250 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -345.052147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.052147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.052147 (E_RNA) where: Base-Base interactions energy: -222.388 where: short stacking energy: -90.544 Base-Backbone interact. energy: 2.533 local terms energy: -126.278583 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -18.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -240.384353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.384353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.384353 (E_RNA) where: Base-Base interactions energy: -132.452 where: short stacking energy: -60.908 Base-Backbone interact. energy: 1.517 local terms energy: -109.448698 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -10.313 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: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -141.386975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.386975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.386975 (E_RNA) where: Base-Base interactions energy: -63.696 where: short stacking energy: -34.553 Base-Backbone interact. energy: 1.757 local terms energy: -79.447776 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: 2.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -138.650739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.650739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.650739 (E_RNA) where: Base-Base interactions energy: -59.524 where: short stacking energy: -37.192 Base-Backbone interact. energy: 1.288 local terms energy: -80.413996 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: 2.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -128.924093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.924093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.924093 (E_RNA) where: Base-Base interactions energy: -40.305 where: short stacking energy: -39.720 Base-Backbone interact. energy: 0.265 local terms energy: -88.884036 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -0.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -475.267399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.267399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.267399 (E_RNA) where: Base-Base interactions energy: -323.436 where: short stacking energy: -136.120 Base-Backbone interact. energy: -0.023 local terms energy: -151.808454 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -44.587 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: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -437.385457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.385457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.385457 (E_RNA) where: Base-Base interactions energy: -297.905 where: short stacking energy: -124.628 Base-Backbone interact. energy: -0.380 local terms energy: -139.099681 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -35.772 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: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -428.494053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.494053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.494053 (E_RNA) where: Base-Base interactions energy: -283.281 where: short stacking energy: -114.952 Base-Backbone interact. energy: -0.064 local terms energy: -145.148621 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -412.003293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.003293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.003293 (E_RNA) where: Base-Base interactions energy: -270.178 where: short stacking energy: -115.530 Base-Backbone interact. energy: -0.866 local terms energy: -140.959485 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -31.210 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: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -333.226789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.226789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.226789 (E_RNA) where: Base-Base interactions energy: -221.744 where: short stacking energy: -105.819 Base-Backbone interact. energy: -0.493 local terms energy: -111.280532 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -390.535720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.535720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.535720 (E_RNA) where: Base-Base interactions energy: -274.969 where: short stacking energy: -99.917 Base-Backbone interact. energy: 0.795 local terms energy: -116.361912 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -24.257 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: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -243.401828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.401828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.401828 (E_RNA) where: Base-Base interactions energy: -133.303 where: short stacking energy: -57.795 Base-Backbone interact. energy: 0.057 local terms energy: -110.155240 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -143.409122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.409122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.409122 (E_RNA) where: Base-Base interactions energy: -61.146 where: short stacking energy: -35.228 Base-Backbone interact. energy: -0.455 local terms energy: -83.051245 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: 5.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -141.465767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.465767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.465767 (E_RNA) where: Base-Base interactions energy: -58.115 where: short stacking energy: -40.131 Base-Backbone interact. energy: -0.939 local terms energy: -82.411858 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -4.330 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: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -129.626559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.626559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.626559 (E_RNA) where: Base-Base interactions energy: -56.117 where: short stacking energy: -41.914 Base-Backbone interact. energy: -0.837 local terms energy: -72.673129 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -6.167 tors. eta vs tors. theta energy: 1.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -493.235587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.235587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.235587 (E_RNA) where: Base-Base interactions energy: -336.466 where: short stacking energy: -144.570 Base-Backbone interact. energy: 0.333 local terms energy: -157.102688 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -47.377 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: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -445.337865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.337865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.337865 (E_RNA) where: Base-Base interactions energy: -302.420 where: short stacking energy: -132.003 Base-Backbone interact. energy: -0.379 local terms energy: -142.539241 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -41.015 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: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -418.491005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.491005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.491005 (E_RNA) where: Base-Base interactions energy: -266.452 where: short stacking energy: -115.210 Base-Backbone interact. energy: 0.835 local terms energy: -152.874334 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -37.336 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: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -419.076218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.076218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.076218 (E_RNA) where: Base-Base interactions energy: -281.098 where: short stacking energy: -128.090 Base-Backbone interact. energy: -0.020 local terms energy: -137.958820 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -36.300 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: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -340.117210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.117210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.117210 (E_RNA) where: Base-Base interactions energy: -219.159 where: short stacking energy: -88.131 Base-Backbone interact. energy: -0.532 local terms energy: -120.426911 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -449.667345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.667345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.667345 (E_RNA) where: Base-Base interactions energy: -325.698 where: short stacking energy: -125.398 Base-Backbone interact. energy: -0.342 local terms energy: -123.786336 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -264.333439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.333439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.333439 (E_RNA) where: Base-Base interactions energy: -156.217 where: short stacking energy: -76.647 Base-Backbone interact. energy: 3.162 local terms energy: -111.691622 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -18.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -157.592052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.592052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.592052 (E_RNA) where: Base-Base interactions energy: -63.847 where: short stacking energy: -52.486 Base-Backbone interact. energy: -0.066 local terms energy: -94.112893 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -3.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -135.627980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.627980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.627980 (E_RNA) where: Base-Base interactions energy: -44.545 where: short stacking energy: -44.545 Base-Backbone interact. energy: -1.097 local terms energy: -89.986410 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -3.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -127.043161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.043161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.043161 (E_RNA) where: Base-Base interactions energy: -47.894 where: short stacking energy: -36.200 Base-Backbone interact. energy: 0.562 local terms energy: -80.550174 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: 0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -488.997074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.997074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.997074 (E_RNA) where: Base-Base interactions energy: -332.827 where: short stacking energy: -153.384 Base-Backbone interact. energy: -0.087 local terms energy: -156.083223 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -48.665 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: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -458.345269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.345269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.345269 (E_RNA) where: Base-Base interactions energy: -310.832 where: short stacking energy: -138.146 Base-Backbone interact. energy: -0.728 local terms energy: -146.785131 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -37.613 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: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -422.417903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.417903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.417903 (E_RNA) where: Base-Base interactions energy: -281.923 where: short stacking energy: -129.496 Base-Backbone interact. energy: -0.359 local terms energy: -140.797608 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -435.048674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.048674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.048674 (E_RNA) where: Base-Base interactions energy: -306.110 where: short stacking energy: -124.042 Base-Backbone interact. energy: -0.431 local terms energy: -128.507204 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -32.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -445.910521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.910521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.910521 (E_RNA) where: Base-Base interactions energy: -313.362 where: short stacking energy: -109.676 Base-Backbone interact. energy: -1.630 local terms energy: -130.918379 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -31.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -349.312242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.312242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.312242 (E_RNA) where: Base-Base interactions energy: -226.139 where: short stacking energy: -102.313 Base-Backbone interact. energy: -0.347 local terms energy: -122.826506 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -24.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -240.717427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.717427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.717427 (E_RNA) where: Base-Base interactions energy: -131.419 where: short stacking energy: -68.408 Base-Backbone interact. energy: -1.743 local terms energy: -107.555597 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -12.259 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: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -160.637069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.637069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.637069 (E_RNA) where: Base-Base interactions energy: -63.753 where: short stacking energy: -54.555 Base-Backbone interact. energy: -0.026 local terms energy: -96.890205 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -5.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -139.293123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.293123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.293123 (E_RNA) where: Base-Base interactions energy: -47.924 where: short stacking energy: -41.906 Base-Backbone interact. energy: -0.978 local terms energy: -90.390940 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -3.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -135.059169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.059169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.059169 (E_RNA) where: Base-Base interactions energy: -45.070 where: short stacking energy: -43.195 Base-Backbone interact. energy: 4.106 local terms energy: -94.095116 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -14.297 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: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -481.748071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.748071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.748071 (E_RNA) where: Base-Base interactions energy: -322.249 where: short stacking energy: -135.601 Base-Backbone interact. energy: -0.204 local terms energy: -159.295003 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -41.557 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: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -449.387569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.387569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.387569 (E_RNA) where: Base-Base interactions energy: -301.741 where: short stacking energy: -121.978 Base-Backbone interact. energy: -0.065 local terms energy: -147.581600 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -36.286 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: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -404.968934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.968934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.968934 (E_RNA) where: Base-Base interactions energy: -273.290 where: short stacking energy: -119.714 Base-Backbone interact. energy: -1.936 local terms energy: -129.742950 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -31.284 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: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -456.254505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.254505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.254505 (E_RNA) where: Base-Base interactions energy: -330.203 where: short stacking energy: -127.377 Base-Backbone interact. energy: -0.551 local terms energy: -125.500175 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -27.388 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: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -414.803400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.803400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.803400 (E_RNA) where: Base-Base interactions energy: -286.393 where: short stacking energy: -124.499 Base-Backbone interact. energy: -0.074 local terms energy: -128.335430 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -36.448 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: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -334.027069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.027069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.027069 (E_RNA) where: Base-Base interactions energy: -215.686 where: short stacking energy: -94.334 Base-Backbone interact. energy: -0.392 local terms energy: -117.949584 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -20.780 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: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -269.425540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.425540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.425540 (E_RNA) where: Base-Base interactions energy: -169.008 where: short stacking energy: -82.602 Base-Backbone interact. energy: -1.002 local terms energy: -99.546453 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -137.344700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.344700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.344700 (E_RNA) where: Base-Base interactions energy: -54.191 where: short stacking energy: -42.611 Base-Backbone interact. energy: 0.217 local terms energy: -83.370169 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -0.018 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: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -147.319760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.319760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.319760 (E_RNA) where: Base-Base interactions energy: -70.389 where: short stacking energy: -44.475 Base-Backbone interact. energy: -0.697 local terms energy: -76.400467 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -4.718 tors. eta vs tors. theta energy: -1.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -129.871326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.871326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.871326 (E_RNA) where: Base-Base interactions energy: -51.396 where: short stacking energy: -51.279 Base-Backbone interact. energy: -0.292 local terms energy: -78.183398 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: 0.407 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: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -466.060389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.060389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.060389 (E_RNA) where: Base-Base interactions energy: -321.228 where: short stacking energy: -139.900 Base-Backbone interact. energy: -0.156 local terms energy: -144.676782 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -493.646112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.646112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.646112 (E_RNA) where: Base-Base interactions energy: -345.689 where: short stacking energy: -132.507 Base-Backbone interact. energy: -0.037 local terms energy: -147.919582 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -40.027 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: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -472.797736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.797736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.797736 (E_RNA) where: Base-Base interactions energy: -341.165 where: short stacking energy: -125.456 Base-Backbone interact. energy: -0.634 local terms energy: -130.999686 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -34.462 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: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -400.353177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.353177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.353177 (E_RNA) where: Base-Base interactions energy: -264.418 where: short stacking energy: -123.159 Base-Backbone interact. energy: 2.251 local terms energy: -138.186992 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -35.158 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: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -420.213107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.213107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.213107 (E_RNA) where: Base-Base interactions energy: -271.246 where: short stacking energy: -111.886 Base-Backbone interact. energy: -0.410 local terms energy: -148.557018 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -33.894 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: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -323.402807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.402807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.402807 (E_RNA) where: Base-Base interactions energy: -200.159 where: short stacking energy: -88.474 Base-Backbone interact. energy: -0.446 local terms energy: -122.797279 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -23.031 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: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -244.928264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.928264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.928264 (E_RNA) where: Base-Base interactions energy: -143.871 where: short stacking energy: -60.273 Base-Backbone interact. energy: -0.232 local terms energy: -100.825148 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -11.967 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: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -171.818900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.818900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.818900 (E_RNA) where: Base-Base interactions energy: -84.703 where: short stacking energy: -40.655 Base-Backbone interact. energy: -0.976 local terms energy: -86.139262 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: 0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -146.601419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.601419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.601419 (E_RNA) where: Base-Base interactions energy: -58.215 where: short stacking energy: -37.153 Base-Backbone interact. energy: 3.677 local terms energy: -92.063366 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -0.040 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: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -135.523752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.523752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.523752 (E_RNA) where: Base-Base interactions energy: -45.606 where: short stacking energy: -30.434 Base-Backbone interact. energy: 1.019 local terms energy: -90.936902 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: 6.152 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: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -471.857904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.857904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.857904 (E_RNA) where: Base-Base interactions energy: -333.040 where: short stacking energy: -126.693 Base-Backbone interact. energy: -0.119 local terms energy: -138.699183 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -35.996 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: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -517.379522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.379522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.379522 (E_RNA) where: Base-Base interactions energy: -366.832 where: short stacking energy: -140.657 Base-Backbone interact. energy: -0.276 local terms energy: -150.271597 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -494.069725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.069725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.069725 (E_RNA) where: Base-Base interactions energy: -346.488 where: short stacking energy: -132.170 Base-Backbone interact. energy: -0.066 local terms energy: -147.515167 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -39.638 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: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -416.264420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.264420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.264420 (E_RNA) where: Base-Base interactions energy: -281.613 where: short stacking energy: -115.790 Base-Backbone interact. energy: -0.050 local terms energy: -136.007373 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -409.923622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.923622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.923622 (E_RNA) where: Base-Base interactions energy: -281.148 where: short stacking energy: -110.131 Base-Backbone interact. energy: 0.699 local terms energy: -129.474236 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -16.087 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: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -320.484061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.484061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.484061 (E_RNA) where: Base-Base interactions energy: -196.461 where: short stacking energy: -92.627 Base-Backbone interact. energy: -0.267 local terms energy: -123.755857 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -22.167 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: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -256.811857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.811857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.811857 (E_RNA) where: Base-Base interactions energy: -150.705 where: short stacking energy: -86.997 Base-Backbone interact. energy: -0.147 local terms energy: -105.959790 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -25.341 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: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -170.423331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.423331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.423331 (E_RNA) where: Base-Base interactions energy: -77.567 where: short stacking energy: -37.092 Base-Backbone interact. energy: -0.016 local terms energy: -93.756251 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -11.635 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: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -134.313163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.313163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.313163 (E_RNA) where: Base-Base interactions energy: -52.242 where: short stacking energy: -35.791 Base-Backbone interact. energy: -0.383 local terms energy: -81.688220 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -3.187 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: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -139.372318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.372318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.372318 (E_RNA) where: Base-Base interactions energy: -51.900 where: short stacking energy: -26.114 Base-Backbone interact. energy: -0.440 local terms energy: -87.032951 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -15.360 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: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -540.550260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.550260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.550260 (E_RNA) where: Base-Base interactions energy: -385.759 where: short stacking energy: -153.646 Base-Backbone interact. energy: -0.015 local terms energy: -154.775758 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -483.739435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.739435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.739435 (E_RNA) where: Base-Base interactions energy: -344.158 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.069 local terms energy: -139.512107 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -41.544 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: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -489.153993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.153993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.153993 (E_RNA) where: Base-Base interactions energy: -342.873 where: short stacking energy: -126.731 Base-Backbone interact. energy: 1.437 local terms energy: -147.919437 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -444.260439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.260439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.260439 (E_RNA) where: Base-Base interactions energy: -301.005 where: short stacking energy: -117.966 Base-Backbone interact. energy: 2.413 local terms energy: -145.821793 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -397.963254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.963254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.963254 (E_RNA) where: Base-Base interactions energy: -280.156 where: short stacking energy: -115.395 Base-Backbone interact. energy: -0.639 local terms energy: -117.168381 where: bonds (distance) C4'-P energy: -11.647 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -302.274050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.274050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.274050 (E_RNA) where: Base-Base interactions energy: -180.044 where: short stacking energy: -89.825 Base-Backbone interact. energy: 4.431 local terms energy: -127.022041 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -24.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -293.285781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.285781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.285781 (E_RNA) where: Base-Base interactions energy: -182.689 where: short stacking energy: -82.903 Base-Backbone interact. energy: 0.364 local terms energy: -110.960079 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -143.994579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.994579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.994579 (E_RNA) where: Base-Base interactions energy: -59.548 where: short stacking energy: -51.983 Base-Backbone interact. energy: 0.238 local terms energy: -84.684791 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -2.898 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: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -131.030803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.030803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.030803 (E_RNA) where: Base-Base interactions energy: -42.305 where: short stacking energy: -35.379 Base-Backbone interact. energy: -0.202 local terms energy: -88.524218 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: 4.845 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: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -126.976795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.976795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.976795 (E_RNA) where: Base-Base interactions energy: -41.685 where: short stacking energy: -31.619 Base-Backbone interact. energy: 1.102 local terms energy: -86.394494 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: 2.545 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: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -554.609190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.609190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.609190 (E_RNA) where: Base-Base interactions energy: -394.517 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.020 local terms energy: -160.071725 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -480.415988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.415988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.415988 (E_RNA) where: Base-Base interactions energy: -346.468 where: short stacking energy: -129.693 Base-Backbone interact. energy: -0.493 local terms energy: -134.070460 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -493.563631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.563631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.563631 (E_RNA) where: Base-Base interactions energy: -351.447 where: short stacking energy: -137.536 Base-Backbone interact. energy: -0.238 local terms energy: -141.878558 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -40.917 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: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -414.237799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.237799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.237799 (E_RNA) where: Base-Base interactions energy: -274.430 where: short stacking energy: -114.437 Base-Backbone interact. energy: -0.896 local terms energy: -138.911450 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -32.538 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: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -457.729507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.729507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.729507 (E_RNA) where: Base-Base interactions energy: -320.682 where: short stacking energy: -126.342 Base-Backbone interact. energy: 0.511 local terms energy: -137.559102 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -38.335 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: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -308.027747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.027747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.027747 (E_RNA) where: Base-Base interactions energy: -191.883 where: short stacking energy: -76.756 Base-Backbone interact. energy: 0.368 local terms energy: -116.512800 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -17.040 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: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -301.968906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.968906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.968906 (E_RNA) where: Base-Base interactions energy: -188.831 where: short stacking energy: -77.244 Base-Backbone interact. energy: 0.086 local terms energy: -113.304832 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -15.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -187.539178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.539178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.539178 (E_RNA) where: Base-Base interactions energy: -96.957 where: short stacking energy: -54.690 Base-Backbone interact. energy: -0.195 local terms energy: -90.387563 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: 0.613 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: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -130.814362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.814362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.814362 (E_RNA) where: Base-Base interactions energy: -40.978 where: short stacking energy: -40.867 Base-Backbone interact. energy: -0.528 local terms energy: -89.308137 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -4.593 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: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -140.908992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.908992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.908992 (E_RNA) where: Base-Base interactions energy: -46.920 where: short stacking energy: -36.428 Base-Backbone interact. energy: 1.389 local terms energy: -95.378257 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: 1.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -558.611379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.611379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.611379 (E_RNA) where: Base-Base interactions energy: -402.435 where: short stacking energy: -162.440 Base-Backbone interact. energy: -0.003 local terms energy: -156.173201 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -480.646453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.646453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.646453 (E_RNA) where: Base-Base interactions energy: -346.912 where: short stacking energy: -129.320 Base-Backbone interact. energy: -0.160 local terms energy: -133.573839 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -33.172 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: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -492.100947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.100947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.100947 (E_RNA) where: Base-Base interactions energy: -344.328 where: short stacking energy: -132.546 Base-Backbone interact. energy: -0.006 local terms energy: -147.767193 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -38.974 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: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -421.147666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.147666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.147666 (E_RNA) where: Base-Base interactions energy: -285.148 where: short stacking energy: -121.076 Base-Backbone interact. energy: -0.397 local terms energy: -135.602472 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -38.424 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: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -463.450425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.450425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.450425 (E_RNA) where: Base-Base interactions energy: -334.175 where: short stacking energy: -129.359 Base-Backbone interact. energy: 1.416 local terms energy: -130.691341 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -34.655 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: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -298.937368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.937368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.937368 (E_RNA) where: Base-Base interactions energy: -181.750 where: short stacking energy: -84.119 Base-Backbone interact. energy: -0.193 local terms energy: -116.994844 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -18.326 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: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -301.396609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.396609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.396609 (E_RNA) where: Base-Base interactions energy: -192.460 where: short stacking energy: -86.312 Base-Backbone interact. energy: -0.221 local terms energy: -110.419011 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -135.164013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.164013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.164013 (E_RNA) where: Base-Base interactions energy: -40.534 where: short stacking energy: -28.587 Base-Backbone interact. energy: -0.428 local terms energy: -94.519599 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -1.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -148.844113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.844113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.844113 (E_RNA) where: Base-Base interactions energy: -67.135 where: short stacking energy: -28.713 Base-Backbone interact. energy: -0.444 local terms energy: -81.265309 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: 1.515 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: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -124.505778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.505778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.505778 (E_RNA) where: Base-Base interactions energy: -41.745 where: short stacking energy: -40.251 Base-Backbone interact. energy: -0.642 local terms energy: -82.118087 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: 2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -551.328581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.328581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.328581 (E_RNA) where: Base-Base interactions energy: -391.804 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.028 local terms energy: -159.496719 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -46.305 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: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -492.815218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.815218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.815218 (E_RNA) where: Base-Base interactions energy: -348.566 where: short stacking energy: -140.694 Base-Backbone interact. energy: -0.206 local terms energy: -144.042931 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -43.743 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: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -475.847811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.847811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.847811 (E_RNA) where: Base-Base interactions energy: -334.834 where: short stacking energy: -133.662 Base-Backbone interact. energy: 0.050 local terms energy: -141.063413 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -38.790 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: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -466.596911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.596911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.596911 (E_RNA) where: Base-Base interactions energy: -329.376 where: short stacking energy: -127.501 Base-Backbone interact. energy: -0.085 local terms energy: -137.969591 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -429.836789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.836789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.836789 (E_RNA) where: Base-Base interactions energy: -289.200 where: short stacking energy: -122.528 Base-Backbone interact. energy: -0.074 local terms energy: -140.563209 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -36.387 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: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -295.347000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.347000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.347000 (E_RNA) where: Base-Base interactions energy: -167.873 where: short stacking energy: -70.236 Base-Backbone interact. energy: 0.969 local terms energy: -128.443117 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -20.301 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: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -298.333961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.333961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.333961 (E_RNA) where: Base-Base interactions energy: -189.891 where: short stacking energy: -82.916 Base-Backbone interact. energy: -0.446 local terms energy: -107.996445 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -18.377 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: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -152.177086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.177086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.177086 (E_RNA) where: Base-Base interactions energy: -60.347 where: short stacking energy: -44.268 Base-Backbone interact. energy: 1.978 local terms energy: -93.808136 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: 1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -135.224420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.224420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.224420 (E_RNA) where: Base-Base interactions energy: -48.275 where: short stacking energy: -19.637 Base-Backbone interact. energy: -0.482 local terms energy: -86.467200 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: 0.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -129.840105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.840105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.840105 (E_RNA) where: Base-Base interactions energy: -42.677 where: short stacking energy: -25.880 Base-Backbone interact. energy: 0.037 local terms energy: -87.199971 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: 3.296 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: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -547.850012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.850012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.850012 (E_RNA) where: Base-Base interactions energy: -381.046 where: short stacking energy: -150.962 Base-Backbone interact. energy: -0.003 local terms energy: -166.800436 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -495.385901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.385901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.385901 (E_RNA) where: Base-Base interactions energy: -355.678 where: short stacking energy: -145.476 Base-Backbone interact. energy: -0.189 local terms energy: -139.519518 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -493.821048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.821048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.821048 (E_RNA) where: Base-Base interactions energy: -351.733 where: short stacking energy: -140.959 Base-Backbone interact. energy: -0.413 local terms energy: -141.681862 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -464.701939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.701939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.701939 (E_RNA) where: Base-Base interactions energy: -318.172 where: short stacking energy: -125.344 Base-Backbone interact. energy: -1.049 local terms energy: -146.315981 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -412.964712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.964712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.964712 (E_RNA) where: Base-Base interactions energy: -283.069 where: short stacking energy: -124.154 Base-Backbone interact. energy: 0.628 local terms energy: -130.524341 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -284.556840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.556840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.556840 (E_RNA) where: Base-Base interactions energy: -182.643 where: short stacking energy: -88.585 Base-Backbone interact. energy: -0.485 local terms energy: -101.758015 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -27.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -287.030566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.030566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.030566 (E_RNA) where: Base-Base interactions energy: -168.192 where: short stacking energy: -78.188 Base-Backbone interact. energy: 0.425 local terms energy: -119.264293 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -17.991 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: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -157.758554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.758554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.758554 (E_RNA) where: Base-Base interactions energy: -58.816 where: short stacking energy: -43.246 Base-Backbone interact. energy: -1.608 local terms energy: -97.335123 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -6.332 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: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -140.567964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.567964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.567964 (E_RNA) where: Base-Base interactions energy: -62.318 where: short stacking energy: -38.753 Base-Backbone interact. energy: -0.980 local terms energy: -77.269144 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: 0.947 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: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -145.332992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.332992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.332992 (E_RNA) where: Base-Base interactions energy: -61.946 where: short stacking energy: -33.315 Base-Backbone interact. energy: -1.590 local terms energy: -81.796230 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -1.149 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: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -549.186960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.186960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.186960 (E_RNA) where: Base-Base interactions energy: -392.729 where: short stacking energy: -151.058 Base-Backbone interact. energy: -0.135 local terms energy: -156.323311 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -530.089969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.089969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.089969 (E_RNA) where: Base-Base interactions energy: -381.236 where: short stacking energy: -152.861 Base-Backbone interact. energy: -0.117 local terms energy: -150.065690 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -474.217218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.217218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.217218 (E_RNA) where: Base-Base interactions energy: -325.556 where: short stacking energy: -137.247 Base-Backbone interact. energy: -0.194 local terms energy: -148.467614 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -39.109 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: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -458.563256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.563256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.563256 (E_RNA) where: Base-Base interactions energy: -342.217 where: short stacking energy: -136.538 Base-Backbone interact. energy: -0.097 local terms energy: -118.043492 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -419.625511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.625511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.625511 (E_RNA) where: Base-Base interactions energy: -279.058 where: short stacking energy: -117.366 Base-Backbone interact. energy: -0.120 local terms energy: -140.447238 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -288.547264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.547264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.547264 (E_RNA) where: Base-Base interactions energy: -185.954 where: short stacking energy: -83.479 Base-Backbone interact. energy: 0.440 local terms energy: -103.048820 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -284.469128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.469128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.469128 (E_RNA) where: Base-Base interactions energy: -169.318 where: short stacking energy: -69.383 Base-Backbone interact. energy: -0.666 local terms energy: -114.485438 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -18.528 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: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -147.585928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.585928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.585928 (E_RNA) where: Base-Base interactions energy: -49.282 where: short stacking energy: -39.157 Base-Backbone interact. energy: -1.321 local terms energy: -96.982139 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -0.199 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: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -139.010787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.010787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.010787 (E_RNA) where: Base-Base interactions energy: -51.572 where: short stacking energy: -46.364 Base-Backbone interact. energy: 1.725 local terms energy: -89.163773 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -8.798 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: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -162.183107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.183107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.183107 (E_RNA) where: Base-Base interactions energy: -80.209 where: short stacking energy: -45.333 Base-Backbone interact. energy: -0.936 local terms energy: -81.037721 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -10.086 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: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -536.595225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.595225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.595225 (E_RNA) where: Base-Base interactions energy: -380.221 where: short stacking energy: -150.171 Base-Backbone interact. energy: -0.173 local terms energy: -157.053709 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -553.028063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.028063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.028063 (E_RNA) where: Base-Base interactions energy: -390.517 where: short stacking energy: -150.728 Base-Backbone interact. energy: -0.096 local terms energy: -162.415039 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -43.812 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: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -472.811510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.811510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.811510 (E_RNA) where: Base-Base interactions energy: -337.567 where: short stacking energy: -135.489 Base-Backbone interact. energy: 1.813 local terms energy: -137.057196 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -448.912498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.912498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.912498 (E_RNA) where: Base-Base interactions energy: -308.494 where: short stacking energy: -121.661 Base-Backbone interact. energy: -0.077 local terms energy: -140.341393 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -409.392616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.392616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.392616 (E_RNA) where: Base-Base interactions energy: -286.490 where: short stacking energy: -123.481 Base-Backbone interact. energy: -0.699 local terms energy: -124.150164 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -305.975686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.975686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.975686 (E_RNA) where: Base-Base interactions energy: -196.340 where: short stacking energy: -81.060 Base-Backbone interact. energy: -0.359 local terms energy: -109.276606 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -16.770 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: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -247.635809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.635809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.635809 (E_RNA) where: Base-Base interactions energy: -153.889 where: short stacking energy: -67.472 Base-Backbone interact. energy: -0.569 local terms energy: -93.340063 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -9.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -141.667763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.667763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.667763 (E_RNA) where: Base-Base interactions energy: -59.522 where: short stacking energy: -39.468 Base-Backbone interact. energy: -0.098 local terms energy: -83.346445 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: 2.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -182.196286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.196286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.196286 (E_RNA) where: Base-Base interactions energy: -90.154 where: short stacking energy: -51.084 Base-Backbone interact. energy: 0.603 local terms energy: -93.771980 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -10.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -119.499057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.499057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.499057 (E_RNA) where: Base-Base interactions energy: -29.030 where: short stacking energy: -21.804 Base-Backbone interact. energy: -0.413 local terms energy: -90.056088 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: 5.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -553.284915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.284915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.284915 (E_RNA) where: Base-Base interactions energy: -401.473 where: short stacking energy: -159.351 Base-Backbone interact. energy: -0.354 local terms energy: -153.265642 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -486.426613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.426613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.426613 (E_RNA) where: Base-Base interactions energy: -351.473 where: short stacking energy: -148.162 Base-Backbone interact. energy: -0.122 local terms energy: -134.831245 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -38.943 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: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -535.267856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.267856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.267856 (E_RNA) where: Base-Base interactions energy: -376.191 where: short stacking energy: -144.497 Base-Backbone interact. energy: -0.153 local terms energy: -158.923112 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -429.320504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.320504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.320504 (E_RNA) where: Base-Base interactions energy: -290.974 where: short stacking energy: -125.024 Base-Backbone interact. energy: -0.175 local terms energy: -139.450824 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -451.937432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.937432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.937432 (E_RNA) where: Base-Base interactions energy: -323.446 where: short stacking energy: -111.468 Base-Backbone interact. energy: -0.533 local terms energy: -128.091529 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -282.774285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.774285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.774285 (E_RNA) where: Base-Base interactions energy: -170.766 where: short stacking energy: -75.392 Base-Backbone interact. energy: -1.425 local terms energy: -110.583200 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -17.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -227.468065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.468065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.468065 (E_RNA) where: Base-Base interactions energy: -126.966 where: short stacking energy: -57.520 Base-Backbone interact. energy: -1.258 local terms energy: -99.244143 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -17.849 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: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -218.625445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.625445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.625445 (E_RNA) where: Base-Base interactions energy: -121.785 where: short stacking energy: -62.052 Base-Backbone interact. energy: -0.435 local terms energy: -96.594417 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -10.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -144.213059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.213059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.213059 (E_RNA) where: Base-Base interactions energy: -62.121 where: short stacking energy: -45.886 Base-Backbone interact. energy: 1.074 local terms energy: -84.580401 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -0.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -122.808516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.808516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.808516 (E_RNA) where: Base-Base interactions energy: -36.847 where: short stacking energy: -34.266 Base-Backbone interact. energy: 0.014 local terms energy: -85.976088 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -1.540 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: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -551.218454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.218454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.218454 (E_RNA) where: Base-Base interactions energy: -382.109 where: short stacking energy: -144.250 Base-Backbone interact. energy: -0.005 local terms energy: -169.584410 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -485.436192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.436192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.436192 (E_RNA) where: Base-Base interactions energy: -345.011 where: short stacking energy: -142.048 Base-Backbone interact. energy: 0.186 local terms energy: -140.611707 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -39.008 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: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -539.704492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.704492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.704492 (E_RNA) where: Base-Base interactions energy: -387.720 where: short stacking energy: -155.080 Base-Backbone interact. energy: -0.123 local terms energy: -151.861794 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -435.018328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.018328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.018328 (E_RNA) where: Base-Base interactions energy: -285.456 where: short stacking energy: -120.456 Base-Backbone interact. energy: -0.205 local terms energy: -149.357264 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -35.699 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: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -449.356864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.356864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.356864 (E_RNA) where: Base-Base interactions energy: -320.177 where: short stacking energy: -124.148 Base-Backbone interact. energy: -0.399 local terms energy: -129.242095 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -282.731480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.731480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.731480 (E_RNA) where: Base-Base interactions energy: -171.091 where: short stacking energy: -90.414 Base-Backbone interact. energy: -0.119 local terms energy: -111.521469 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -14.468 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: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -230.963853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.963853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.963853 (E_RNA) where: Base-Base interactions energy: -136.680 where: short stacking energy: -67.925 Base-Backbone interact. energy: -0.566 local terms energy: -93.717971 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -6.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -227.149627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.149627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.149627 (E_RNA) where: Base-Base interactions energy: -123.206 where: short stacking energy: -50.588 Base-Backbone interact. energy: -0.657 local terms energy: -103.286305 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -16.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -163.263870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.263870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.263870 (E_RNA) where: Base-Base interactions energy: -74.924 where: short stacking energy: -35.002 Base-Backbone interact. energy: 1.486 local terms energy: -89.825328 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: 2.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -131.224338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.224338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.224338 (E_RNA) where: Base-Base interactions energy: -42.951 where: short stacking energy: -35.139 Base-Backbone interact. energy: -0.718 local terms energy: -88.234105 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: 2.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -557.281478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.281478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.281478 (E_RNA) where: Base-Base interactions energy: -397.907 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.042 local terms energy: -159.692628 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -550.556290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.556290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.556290 (E_RNA) where: Base-Base interactions energy: -384.416 where: short stacking energy: -156.184 Base-Backbone interact. energy: -0.001 local terms energy: -166.139906 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -47.621 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: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -473.665037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.665037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.665037 (E_RNA) where: Base-Base interactions energy: -322.233 where: short stacking energy: -127.775 Base-Backbone interact. energy: -0.123 local terms energy: -151.309434 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -442.024037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.024037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.024037 (E_RNA) where: Base-Base interactions energy: -294.520 where: short stacking energy: -121.109 Base-Backbone interact. energy: -0.420 local terms energy: -147.084689 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -35.097 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: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -448.813135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.813135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.813135 (E_RNA) where: Base-Base interactions energy: -323.138 where: short stacking energy: -124.173 Base-Backbone interact. energy: 0.921 local terms energy: -126.596587 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -32.257 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: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -285.104622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.104622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.104622 (E_RNA) where: Base-Base interactions energy: -180.538 where: short stacking energy: -102.436 Base-Backbone interact. energy: -0.031 local terms energy: -104.535176 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -23.344 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: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -219.922673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.922673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.922673 (E_RNA) where: Base-Base interactions energy: -123.638 where: short stacking energy: -59.746 Base-Backbone interact. energy: -0.477 local terms energy: -95.808372 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -12.841 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: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -230.591401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.591401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.591401 (E_RNA) where: Base-Base interactions energy: -131.838 where: short stacking energy: -65.585 Base-Backbone interact. energy: -1.325 local terms energy: -97.429220 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -2.940 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: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -127.168309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.168309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.168309 (E_RNA) where: Base-Base interactions energy: -46.075 where: short stacking energy: -40.522 Base-Backbone interact. energy: -0.596 local terms energy: -81.037153 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -0.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -122.262018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.262018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.262018 (E_RNA) where: Base-Base interactions energy: -42.596 where: short stacking energy: -35.848 Base-Backbone interact. energy: 0.330 local terms energy: -80.544095 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: 0.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -556.306867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.306867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.306867 (E_RNA) where: Base-Base interactions energy: -402.343 where: short stacking energy: -155.981 Base-Backbone interact. energy: -0.001 local terms energy: -153.962489 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -548.467388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.467388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.467388 (E_RNA) where: Base-Base interactions energy: -390.894 where: short stacking energy: -155.700 Base-Backbone interact. energy: -0.728 local terms energy: -156.844969 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -46.697 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: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -446.306649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.306649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.306649 (E_RNA) where: Base-Base interactions energy: -306.061 where: short stacking energy: -126.227 Base-Backbone interact. energy: -0.002 local terms energy: -140.243366 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -38.586 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: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -466.474333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.474333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.474333 (E_RNA) where: Base-Base interactions energy: -327.196 where: short stacking energy: -136.754 Base-Backbone interact. energy: -0.013 local terms energy: -139.265223 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -35.617 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: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -450.993055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.993055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.993055 (E_RNA) where: Base-Base interactions energy: -319.561 where: short stacking energy: -119.112 Base-Backbone interact. energy: -0.579 local terms energy: -130.853130 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -35.108 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: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -285.457735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.457735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.457735 (E_RNA) where: Base-Base interactions energy: -170.230 where: short stacking energy: -81.860 Base-Backbone interact. energy: -0.099 local terms energy: -115.128625 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -20.965 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: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -252.391507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.391507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.391507 (E_RNA) where: Base-Base interactions energy: -152.363 where: short stacking energy: -73.307 Base-Backbone interact. energy: -0.413 local terms energy: -99.615087 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -19.386 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: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -248.739304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.739304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.739304 (E_RNA) where: Base-Base interactions energy: -143.712 where: short stacking energy: -65.373 Base-Backbone interact. energy: -0.529 local terms energy: -104.498348 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -14.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -131.583084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.583084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.583084 (E_RNA) where: Base-Base interactions energy: -46.211 where: short stacking energy: -34.969 Base-Backbone interact. energy: -0.364 local terms energy: -85.032525 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: 2.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -155.799352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.799352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.799352 (E_RNA) where: Base-Base interactions energy: -63.677 where: short stacking energy: -40.751 Base-Backbone interact. energy: -0.493 local terms energy: -91.629492 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -0.586 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: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -552.976690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.976690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.976690 (E_RNA) where: Base-Base interactions energy: -396.249 where: short stacking energy: -152.109 Base-Backbone interact. energy: -0.002 local terms energy: -156.725062 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -544.228213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.228213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.228213 (E_RNA) where: Base-Base interactions energy: -396.678 where: short stacking energy: -150.183 Base-Backbone interact. energy: -0.001 local terms energy: -147.549181 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -433.311148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.311148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.311148 (E_RNA) where: Base-Base interactions energy: -298.200 where: short stacking energy: -132.583 Base-Backbone interact. energy: -0.002 local terms energy: -135.108835 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -35.319 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: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -463.844020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.844020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.844020 (E_RNA) where: Base-Base interactions energy: -320.520 where: short stacking energy: -131.547 Base-Backbone interact. energy: -0.164 local terms energy: -143.159887 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -433.231969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.231969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.231969 (E_RNA) where: Base-Base interactions energy: -298.214 where: short stacking energy: -114.947 Base-Backbone interact. energy: -0.945 local terms energy: -134.072709 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -260.737346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.737346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.737346 (E_RNA) where: Base-Base interactions energy: -155.614 where: short stacking energy: -78.036 Base-Backbone interact. energy: -0.445 local terms energy: -104.678318 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -17.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -294.985405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.985405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.985405 (E_RNA) where: Base-Base interactions energy: -179.908 where: short stacking energy: -78.267 Base-Backbone interact. energy: 1.061 local terms energy: -116.138396 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -14.888 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: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -237.281181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.281181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.281181 (E_RNA) where: Base-Base interactions energy: -125.559 where: short stacking energy: -53.507 Base-Backbone interact. energy: -0.946 local terms energy: -110.776807 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -7.005 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: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -129.328255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.328255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.328255 (E_RNA) where: Base-Base interactions energy: -37.245 where: short stacking energy: -36.214 Base-Backbone interact. energy: -0.336 local terms energy: -91.747109 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -14.191 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: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -113.019867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.019867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.019867 (E_RNA) where: Base-Base interactions energy: -39.810 where: short stacking energy: -30.578 Base-Backbone interact. energy: -0.513 local terms energy: -72.696861 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -5.982 tors. eta vs tors. theta energy: -0.048 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: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -558.896038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.896038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.896038 (E_RNA) where: Base-Base interactions energy: -395.126 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.059 local terms energy: -163.710176 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -551.237460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.237460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.237460 (E_RNA) where: Base-Base interactions energy: -397.686 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.001 local terms energy: -153.550607 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -48.177 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: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -484.412497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.412497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.412497 (E_RNA) where: Base-Base interactions energy: -334.736 where: short stacking energy: -137.310 Base-Backbone interact. energy: -0.044 local terms energy: -149.632592 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -40.391 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: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -437.961041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.961041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.961041 (E_RNA) where: Base-Base interactions energy: -299.673 where: short stacking energy: -131.058 Base-Backbone interact. energy: -0.071 local terms energy: -138.217450 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -38.330 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: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -435.200781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.200781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.200781 (E_RNA) where: Base-Base interactions energy: -310.241 where: short stacking energy: -112.778 Base-Backbone interact. energy: -0.196 local terms energy: -124.763094 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -28.780 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: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -264.536137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.536137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.536137 (E_RNA) where: Base-Base interactions energy: -152.983 where: short stacking energy: -81.839 Base-Backbone interact. energy: -0.619 local terms energy: -111.494641 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -283.324196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.324196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.324196 (E_RNA) where: Base-Base interactions energy: -168.207 where: short stacking energy: -79.292 Base-Backbone interact. energy: 2.068 local terms energy: -117.185693 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -15.793 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: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -232.844075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.844075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.844075 (E_RNA) where: Base-Base interactions energy: -131.160 where: short stacking energy: -67.213 Base-Backbone interact. energy: -0.679 local terms energy: -101.004321 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -13.942 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: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -140.143366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.143366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.143366 (E_RNA) where: Base-Base interactions energy: -58.126 where: short stacking energy: -46.075 Base-Backbone interact. energy: -0.050 local terms energy: -83.866763 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -9.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.899 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -117.488164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.488164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.488164 (E_RNA) where: Base-Base interactions energy: -37.423 where: short stacking energy: -32.624 Base-Backbone interact. energy: -0.632 local terms energy: -79.433528 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -3.998 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: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -559.445927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.445927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.445927 (E_RNA) where: Base-Base interactions energy: -395.389 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.002 local terms energy: -164.054952 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -51.561 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: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -545.755461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.755461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.755461 (E_RNA) where: Base-Base interactions energy: -391.941 where: short stacking energy: -150.438 Base-Backbone interact. energy: -0.016 local terms energy: -153.798748 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -468.614386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.614386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.614386 (E_RNA) where: Base-Base interactions energy: -332.588 where: short stacking energy: -144.401 Base-Backbone interact. energy: -0.012 local terms energy: -136.013750 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -463.876080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.876080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.876080 (E_RNA) where: Base-Base interactions energy: -337.854 where: short stacking energy: -129.780 Base-Backbone interact. energy: 0.455 local terms energy: -126.477184 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -424.684944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.684944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.684944 (E_RNA) where: Base-Base interactions energy: -302.862 where: short stacking energy: -114.589 Base-Backbone interact. energy: -0.653 local terms energy: -121.169410 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -29.201 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: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -311.791514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.791514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.791514 (E_RNA) where: Base-Base interactions energy: -202.340 where: short stacking energy: -101.614 Base-Backbone interact. energy: -0.486 local terms energy: -108.965784 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -23.946 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: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -314.522080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.522080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.522080 (E_RNA) where: Base-Base interactions energy: -191.554 where: short stacking energy: -89.210 Base-Backbone interact. energy: -0.176 local terms energy: -122.792340 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -30.476 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: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -228.539380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.539380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.539380 (E_RNA) where: Base-Base interactions energy: -137.512 where: short stacking energy: -67.972 Base-Backbone interact. energy: 2.690 local terms energy: -93.718291 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -17.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -132.940905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.940905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.940905 (E_RNA) where: Base-Base interactions energy: -47.676 where: short stacking energy: -35.312 Base-Backbone interact. energy: -0.261 local terms energy: -85.004323 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: 2.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -125.116774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.116774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.116774 (E_RNA) where: Base-Base interactions energy: -44.687 where: short stacking energy: -30.819 Base-Backbone interact. energy: 1.658 local terms energy: -82.087753 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: 6.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -557.106887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.106887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.106887 (E_RNA) where: Base-Base interactions energy: -392.964 where: short stacking energy: -152.702 Base-Backbone interact. energy: -0.007 local terms energy: -164.135866 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -538.812892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.812892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.812892 (E_RNA) where: Base-Base interactions energy: -379.790 where: short stacking energy: -149.176 Base-Backbone interact. energy: -0.006 local terms energy: -159.016840 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -471.046320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.046320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.046320 (E_RNA) where: Base-Base interactions energy: -325.057 where: short stacking energy: -130.409 Base-Backbone interact. energy: -0.052 local terms energy: -145.937238 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -34.018 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: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -458.933693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.933693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.933693 (E_RNA) where: Base-Base interactions energy: -340.297 where: short stacking energy: -124.084 Base-Backbone interact. energy: -0.328 local terms energy: -118.308833 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: 0.000 (S_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: 40 Temperature: 1.100000 Total energy: -415.929551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.929551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.929551 (E_RNA) where: Base-Base interactions energy: -296.102 where: short stacking energy: -114.592 Base-Backbone interact. energy: -0.312 local terms energy: -119.515443 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -26.764 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: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -314.226594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.226594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.226594 (E_RNA) where: Base-Base interactions energy: -196.945 where: short stacking energy: -95.086 Base-Backbone interact. energy: -0.206 local terms energy: -117.075074 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -303.111045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.111045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.111045 (E_RNA) where: Base-Base interactions energy: -191.084 where: short stacking energy: -88.628 Base-Backbone interact. energy: -0.367 local terms energy: -111.659802 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -18.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -229.909360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.909360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.909360 (E_RNA) where: Base-Base interactions energy: -135.131 where: short stacking energy: -61.928 Base-Backbone interact. energy: 0.082 local terms energy: -94.860725 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -137.512004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.512004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.512004 (E_RNA) where: Base-Base interactions energy: -58.205 where: short stacking energy: -38.468 Base-Backbone interact. energy: -0.068 local terms energy: -79.238921 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: 4.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -133.288875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.288875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.288875 (E_RNA) where: Base-Base interactions energy: -57.531 where: short stacking energy: -38.001 Base-Backbone interact. energy: -0.257 local terms energy: -75.677757 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: 0.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -560.584906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.584906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.584906 (E_RNA) where: Base-Base interactions energy: -388.429 where: short stacking energy: -152.696 Base-Backbone interact. energy: -0.001 local terms energy: -172.154438 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -49.935 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: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -547.136296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.136296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.136296 (E_RNA) where: Base-Base interactions energy: -384.349 where: short stacking energy: -154.087 Base-Backbone interact. energy: -0.122 local terms energy: -162.664516 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -45.935 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: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -471.599205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.599205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.599205 (E_RNA) where: Base-Base interactions energy: -328.105 where: short stacking energy: -134.481 Base-Backbone interact. energy: -0.133 local terms energy: -143.361343 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -37.876 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: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -458.614677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.614677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.614677 (E_RNA) where: Base-Base interactions energy: -319.326 where: short stacking energy: -131.577 Base-Backbone interact. energy: 0.445 local terms energy: -139.733956 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -36.598 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: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -446.118517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.118517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.118517 (E_RNA) where: Base-Base interactions energy: -316.066 where: short stacking energy: -110.328 Base-Backbone interact. energy: 1.156 local terms energy: -131.208562 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -29.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -354.257436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.257436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.257436 (E_RNA) where: Base-Base interactions energy: -216.836 where: short stacking energy: -83.314 Base-Backbone interact. energy: 0.805 local terms energy: -138.225867 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -26.344 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: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -306.177069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.177069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.177069 (E_RNA) where: Base-Base interactions energy: -196.874 where: short stacking energy: -83.604 Base-Backbone interact. energy: 1.264 local terms energy: -112.290350 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -222.880429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.880429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.880429 (E_RNA) where: Base-Base interactions energy: -128.885 where: short stacking energy: -73.056 Base-Backbone interact. energy: 0.699 local terms energy: -94.694916 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -14.835 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: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -140.260591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.260591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.260591 (E_RNA) where: Base-Base interactions energy: -61.399 where: short stacking energy: -45.368 Base-Backbone interact. energy: -0.835 local terms energy: -78.771649 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -9.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -131.461853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.461853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.461853 (E_RNA) where: Base-Base interactions energy: -46.501 where: short stacking energy: -35.252 Base-Backbone interact. energy: 1.779 local terms energy: -86.740783 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: 0.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -561.094045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.094045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.094045 (E_RNA) where: Base-Base interactions energy: -399.635 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.001 local terms energy: -161.458325 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -550.823276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.823276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.823276 (E_RNA) where: Base-Base interactions energy: -391.565 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.002 local terms energy: -159.255764 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -50.627 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: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -481.487470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.487470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.487470 (E_RNA) where: Base-Base interactions energy: -329.679 where: short stacking energy: -131.329 Base-Backbone interact. energy: -0.111 local terms energy: -151.697698 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -31.664 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: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -451.444793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.444793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.444793 (E_RNA) where: Base-Base interactions energy: -315.214 where: short stacking energy: -122.415 Base-Backbone interact. energy: -0.241 local terms energy: -135.989288 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -422.970127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.970127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.970127 (E_RNA) where: Base-Base interactions energy: -301.986 where: short stacking energy: -106.160 Base-Backbone interact. energy: 0.642 local terms energy: -121.625922 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -28.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -347.303070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.303070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.303070 (E_RNA) where: Base-Base interactions energy: -223.020 where: short stacking energy: -89.635 Base-Backbone interact. energy: -0.270 local terms energy: -124.012974 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -29.654 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: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -254.922865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.922865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.922865 (E_RNA) where: Base-Base interactions energy: -140.861 where: short stacking energy: -67.315 Base-Backbone interact. energy: -0.185 local terms energy: -113.876615 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -17.510 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: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -302.278752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.278752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.278752 (E_RNA) where: Base-Base interactions energy: -199.579 where: short stacking energy: -78.358 Base-Backbone interact. energy: -0.739 local terms energy: -101.960975 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -11.076 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: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -153.052521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.052521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.052521 (E_RNA) where: Base-Base interactions energy: -51.762 where: short stacking energy: -45.431 Base-Backbone interact. energy: -0.210 local terms energy: -101.080229 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -7.475 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: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -124.159462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.159462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.159462 (E_RNA) where: Base-Base interactions energy: -58.988 where: short stacking energy: -43.625 Base-Backbone interact. energy: 1.103 local terms energy: -66.274094 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -8.606 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: 4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -550.999091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.999091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.999091 (E_RNA) where: Base-Base interactions energy: -385.379 where: short stacking energy: -150.433 Base-Backbone interact. energy: 0.139 local terms energy: -165.758575 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -45.802 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: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -550.206211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.206211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.206211 (E_RNA) where: Base-Base interactions energy: -386.742 where: short stacking energy: -151.511 Base-Backbone interact. energy: -0.100 local terms energy: -163.363810 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -49.747 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: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -483.132316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.132316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.132316 (E_RNA) where: Base-Base interactions energy: -343.548 where: short stacking energy: -135.777 Base-Backbone interact. energy: -1.101 local terms energy: -138.482705 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -462.529660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.529660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.529660 (E_RNA) where: Base-Base interactions energy: -331.107 where: short stacking energy: -112.823 Base-Backbone interact. energy: -0.087 local terms energy: -131.335438 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -23.792 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: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -427.279425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.279425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.279425 (E_RNA) where: Base-Base interactions energy: -304.629 where: short stacking energy: -122.929 Base-Backbone interact. energy: -0.096 local terms energy: -122.553894 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -349.136732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.136732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.136732 (E_RNA) where: Base-Base interactions energy: -226.961 where: short stacking energy: -89.055 Base-Backbone interact. energy: -0.610 local terms energy: -121.566044 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -20.047 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: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -244.745580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.745580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.745580 (E_RNA) where: Base-Base interactions energy: -142.953 where: short stacking energy: -62.202 Base-Backbone interact. energy: 1.149 local terms energy: -102.941145 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -6.606 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: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -331.935787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.935787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.935787 (E_RNA) where: Base-Base interactions energy: -211.557 where: short stacking energy: -93.569 Base-Backbone interact. energy: -0.132 local terms energy: -120.246889 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -23.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -158.710383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.710383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.710383 (E_RNA) where: Base-Base interactions energy: -69.691 where: short stacking energy: -33.009 Base-Backbone interact. energy: -0.814 local terms energy: -88.205943 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -1.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -133.840459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.840459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.840459 (E_RNA) where: Base-Base interactions energy: -44.770 where: short stacking energy: -35.682 Base-Backbone interact. energy: -0.542 local terms energy: -88.527700 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -3.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -558.643077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.643077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.643077 (E_RNA) where: Base-Base interactions energy: -394.668 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.043 local terms energy: -163.932891 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -558.248628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.248628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.248628 (E_RNA) where: Base-Base interactions energy: -393.672 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.126 local terms energy: -164.454693 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -457.575523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.575523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.575523 (E_RNA) where: Base-Base interactions energy: -339.809 where: short stacking energy: -128.389 Base-Backbone interact. energy: -0.068 local terms energy: -117.699394 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -26.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -466.261798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.261798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.261798 (E_RNA) where: Base-Base interactions energy: -331.172 where: short stacking energy: -128.827 Base-Backbone interact. energy: -0.760 local terms energy: -134.330405 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -37.847 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: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -437.917491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.917491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.917491 (E_RNA) where: Base-Base interactions energy: -318.613 where: short stacking energy: -124.798 Base-Backbone interact. energy: -0.058 local terms energy: -119.246445 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -316.786146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.786146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.786146 (E_RNA) where: Base-Base interactions energy: -211.420 where: short stacking energy: -102.232 Base-Backbone interact. energy: -0.392 local terms energy: -104.973483 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -371.868379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.868379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.868379 (E_RNA) where: Base-Base interactions energy: -237.909 where: short stacking energy: -89.380 Base-Backbone interact. energy: -0.163 local terms energy: -133.795939 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -28.735 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: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -232.368992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.368992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.368992 (E_RNA) where: Base-Base interactions energy: -124.522 where: short stacking energy: -64.144 Base-Backbone interact. energy: -1.155 local terms energy: -106.691791 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -164.176079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.176079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.176079 (E_RNA) where: Base-Base interactions energy: -75.896 where: short stacking energy: -45.961 Base-Backbone interact. energy: -0.640 local terms energy: -89.608342 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -2.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -129.991377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.991377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.991377 (E_RNA) where: Base-Base interactions energy: -59.733 where: short stacking energy: -37.180 Base-Backbone interact. energy: -0.027 local terms energy: -70.231434 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: 1.858 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: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -558.555812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.555812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.555812 (E_RNA) where: Base-Base interactions energy: -390.572 where: short stacking energy: -148.803 Base-Backbone interact. energy: -0.080 local terms energy: -167.903392 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -50.770 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: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -546.405972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.405972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.405972 (E_RNA) where: Base-Base interactions energy: -387.039 where: short stacking energy: -153.042 Base-Backbone interact. energy: -0.001 local terms energy: -159.679791 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -459.709196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.709196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.709196 (E_RNA) where: Base-Base interactions energy: -319.255 where: short stacking energy: -126.718 Base-Backbone interact. energy: -0.321 local terms energy: -140.132513 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -445.376673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.376673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.376673 (E_RNA) where: Base-Base interactions energy: -323.461 where: short stacking energy: -123.642 Base-Backbone interact. energy: -0.125 local terms energy: -121.790361 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -455.353546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.353546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.353546 (E_RNA) where: Base-Base interactions energy: -313.656 where: short stacking energy: -126.472 Base-Backbone interact. energy: 1.633 local terms energy: -143.330857 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -403.628523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.628523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.628523 (E_RNA) where: Base-Base interactions energy: -277.680 where: short stacking energy: -118.884 Base-Backbone interact. energy: 3.029 local terms energy: -128.977024 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -32.042 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: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -306.414783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.414783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.414783 (E_RNA) where: Base-Base interactions energy: -190.282 where: short stacking energy: -88.109 Base-Backbone interact. energy: 0.037 local terms energy: -116.169795 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -17.957 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: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -223.135817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.135817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.135817 (E_RNA) where: Base-Base interactions energy: -129.472 where: short stacking energy: -64.923 Base-Backbone interact. energy: -0.353 local terms energy: -93.310540 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -9.767 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: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -128.593885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.593885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.593885 (E_RNA) where: Base-Base interactions energy: -47.343 where: short stacking energy: -48.316 Base-Backbone interact. energy: -0.367 local terms energy: -82.753212 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -7.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -125.785463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.785463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.785463 (E_RNA) where: Base-Base interactions energy: -41.749 where: short stacking energy: -36.967 Base-Backbone interact. energy: -0.973 local terms energy: -83.063229 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -5.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -546.518680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.518680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.518680 (E_RNA) where: Base-Base interactions energy: -395.200 where: short stacking energy: -157.318 Base-Backbone interact. energy: -0.053 local terms energy: -151.265441 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -547.878736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.878736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.878736 (E_RNA) where: Base-Base interactions energy: -385.434 where: short stacking energy: -155.255 Base-Backbone interact. energy: -0.011 local terms energy: -166.403709 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.969 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -471.071328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.071328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.071328 (E_RNA) where: Base-Base interactions energy: -333.665 where: short stacking energy: -129.356 Base-Backbone interact. energy: -0.011 local terms energy: -137.395338 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -457.843401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.843401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.843401 (E_RNA) where: Base-Base interactions energy: -316.428 where: short stacking energy: -113.413 Base-Backbone interact. energy: 1.760 local terms energy: -143.174578 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -440.705848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.705848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.705848 (E_RNA) where: Base-Base interactions energy: -312.074 where: short stacking energy: -118.831 Base-Backbone interact. energy: 0.112 local terms energy: -128.744299 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -31.827 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: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -412.564242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.564242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.564242 (E_RNA) where: Base-Base interactions energy: -277.935 where: short stacking energy: -116.428 Base-Backbone interact. energy: 0.119 local terms energy: -134.748133 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -30.815 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: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -319.834028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.834028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.834028 (E_RNA) where: Base-Base interactions energy: -209.128 where: short stacking energy: -89.535 Base-Backbone interact. energy: -0.274 local terms energy: -110.432399 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -271.545825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.545825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.545825 (E_RNA) where: Base-Base interactions energy: -168.859 where: short stacking energy: -71.549 Base-Backbone interact. energy: -0.161 local terms energy: -102.525819 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -11.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -140.210060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.210060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.210060 (E_RNA) where: Base-Base interactions energy: -50.128 where: short stacking energy: -43.281 Base-Backbone interact. energy: 0.226 local terms energy: -90.307701 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -15.589 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: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -127.609336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.609336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.609336 (E_RNA) where: Base-Base interactions energy: -40.130 where: short stacking energy: -36.347 Base-Backbone interact. energy: 0.182 local terms energy: -87.661153 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -556.831405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.831405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.831405 (E_RNA) where: Base-Base interactions energy: -396.946 where: short stacking energy: -156.877 Base-Backbone interact. energy: -0.240 local terms energy: -159.646370 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -48.454 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: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -553.913251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.913251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.913251 (E_RNA) where: Base-Base interactions energy: -391.347 where: short stacking energy: -161.523 Base-Backbone interact. energy: -0.310 local terms energy: -162.256802 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -50.750 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: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -471.295457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.295457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.295457 (E_RNA) where: Base-Base interactions energy: -326.338 where: short stacking energy: -133.660 Base-Backbone interact. energy: -0.095 local terms energy: -144.861827 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -41.694 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: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -445.430569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.430569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.430569 (E_RNA) where: Base-Base interactions energy: -320.759 where: short stacking energy: -125.628 Base-Backbone interact. energy: -1.261 local terms energy: -123.409998 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -28.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -442.926689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.926689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.926689 (E_RNA) where: Base-Base interactions energy: -312.334 where: short stacking energy: -119.189 Base-Backbone interact. energy: -0.101 local terms energy: -130.491263 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -398.154241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.154241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.154241 (E_RNA) where: Base-Base interactions energy: -264.685 where: short stacking energy: -121.327 Base-Backbone interact. energy: -0.028 local terms energy: -133.441285 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -303.987903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.987903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.987903 (E_RNA) where: Base-Base interactions energy: -191.411 where: short stacking energy: -82.293 Base-Backbone interact. energy: -1.403 local terms energy: -111.173906 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -19.679 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: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -220.552969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.552969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.552969 (E_RNA) where: Base-Base interactions energy: -153.440 where: short stacking energy: -58.487 Base-Backbone interact. energy: -1.169 local terms energy: -65.943399 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -142.055557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.055557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.055557 (E_RNA) where: Base-Base interactions energy: -72.042 where: short stacking energy: -40.661 Base-Backbone interact. energy: -0.249 local terms energy: -69.764333 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: 2.735 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: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -128.049189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.049189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.049189 (E_RNA) where: Base-Base interactions energy: -38.816 where: short stacking energy: -27.107 Base-Backbone interact. energy: -1.275 local terms energy: -87.958370 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: 5.796 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: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -573.012786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.012786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.012786 (E_RNA) where: Base-Base interactions energy: -401.925 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.318 local terms energy: -171.677021 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -544.328783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.328783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.328783 (E_RNA) where: Base-Base interactions energy: -380.901 where: short stacking energy: -149.502 Base-Backbone interact. energy: -0.001 local terms energy: -163.426198 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -46.023 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: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -483.204700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.204700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.204700 (E_RNA) where: Base-Base interactions energy: -342.699 where: short stacking energy: -138.839 Base-Backbone interact. energy: -0.172 local terms energy: -140.334108 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -43.660 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: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -452.951214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.951214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.951214 (E_RNA) where: Base-Base interactions energy: -319.979 where: short stacking energy: -118.765 Base-Backbone interact. energy: -1.172 local terms energy: -131.799913 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -32.471 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: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -448.608490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.608490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.608490 (E_RNA) where: Base-Base interactions energy: -312.691 where: short stacking energy: -121.843 Base-Backbone interact. energy: -0.215 local terms energy: -135.702396 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -32.914 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: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -400.108725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.108725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.108725 (E_RNA) where: Base-Base interactions energy: -274.860 where: short stacking energy: -112.699 Base-Backbone interact. energy: -0.558 local terms energy: -124.690525 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -29.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -311.408879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.408879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.408879 (E_RNA) where: Base-Base interactions energy: -200.598 where: short stacking energy: -97.548 Base-Backbone interact. energy: -0.853 local terms energy: -109.958093 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -24.461 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: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -241.494481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.494481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.494481 (E_RNA) where: Base-Base interactions energy: -141.969 where: short stacking energy: -60.930 Base-Backbone interact. energy: -0.498 local terms energy: -99.027565 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -8.458 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: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -133.999367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.999367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.999367 (E_RNA) where: Base-Base interactions energy: -49.763 where: short stacking energy: -43.229 Base-Backbone interact. energy: 0.508 local terms energy: -85.029580 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: 7.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -115.402992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.402992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.402992 (E_RNA) where: Base-Base interactions energy: -29.911 where: short stacking energy: -27.317 Base-Backbone interact. energy: -0.995 local terms energy: -84.496890 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: 1.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -553.133881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.133881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.133881 (E_RNA) where: Base-Base interactions energy: -394.697 where: short stacking energy: -155.439 Base-Backbone interact. energy: -0.500 local terms energy: -158.172538 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -551.551404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.551404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.551404 (E_RNA) where: Base-Base interactions energy: -400.059 where: short stacking energy: -159.018 Base-Backbone interact. energy: -0.005 local terms energy: -151.487792 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -48.719 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: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -508.161305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.161305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.161305 (E_RNA) where: Base-Base interactions energy: -359.862 where: short stacking energy: -143.635 Base-Backbone interact. energy: -0.028 local terms energy: -148.271068 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -457.154262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.154262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.154262 (E_RNA) where: Base-Base interactions energy: -319.279 where: short stacking energy: -121.672 Base-Backbone interact. energy: -0.527 local terms energy: -137.348018 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -458.519088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.519088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.519088 (E_RNA) where: Base-Base interactions energy: -334.700 where: short stacking energy: -126.772 Base-Backbone interact. energy: 1.951 local terms energy: -125.770169 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -32.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -416.066163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.066163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.066163 (E_RNA) where: Base-Base interactions energy: -279.801 where: short stacking energy: -122.956 Base-Backbone interact. energy: 1.523 local terms energy: -137.788795 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -315.556624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.556624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.556624 (E_RNA) where: Base-Base interactions energy: -191.716 where: short stacking energy: -90.051 Base-Backbone interact. energy: 0.201 local terms energy: -124.041822 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -24.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -218.726997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.726997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.726997 (E_RNA) where: Base-Base interactions energy: -127.210 where: short stacking energy: -50.126 Base-Backbone interact. energy: -0.385 local terms energy: -91.131935 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -130.960637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.960637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.960637 (E_RNA) where: Base-Base interactions energy: -39.250 where: short stacking energy: -33.367 Base-Backbone interact. energy: -0.979 local terms energy: -90.731771 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -128.612013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.612013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.612013 (E_RNA) where: Base-Base interactions energy: -51.698 where: short stacking energy: -43.223 Base-Backbone interact. energy: -0.886 local terms energy: -76.028510 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -556.886791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.886791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.886791 (E_RNA) where: Base-Base interactions energy: -392.059 where: short stacking energy: -152.078 Base-Backbone interact. energy: -0.002 local terms energy: -164.826153 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -49.587 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: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -549.675013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.675013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.675013 (E_RNA) where: Base-Base interactions energy: -391.151 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.223 local terms energy: -158.301325 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -505.206357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.206357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.206357 (E_RNA) where: Base-Base interactions energy: -355.282 where: short stacking energy: -140.367 Base-Backbone interact. energy: -0.074 local terms energy: -149.850766 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -41.370 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: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -461.256855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.256855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.256855 (E_RNA) where: Base-Base interactions energy: -323.182 where: short stacking energy: -120.408 Base-Backbone interact. energy: -0.044 local terms energy: -138.030358 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -449.896868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.896868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.896868 (E_RNA) where: Base-Base interactions energy: -331.023 where: short stacking energy: -125.265 Base-Backbone interact. energy: 0.788 local terms energy: -119.661815 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -32.057 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: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -406.400480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.400480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.400480 (E_RNA) where: Base-Base interactions energy: -277.156 where: short stacking energy: -108.774 Base-Backbone interact. energy: 0.185 local terms energy: -129.429627 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -32.643 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: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -249.581021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.581021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.581021 (E_RNA) where: Base-Base interactions energy: -148.610 where: short stacking energy: -68.788 Base-Backbone interact. energy: -0.463 local terms energy: -100.508684 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -9.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -309.350706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.350706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.350706 (E_RNA) where: Base-Base interactions energy: -190.095 where: short stacking energy: -84.372 Base-Backbone interact. energy: -0.760 local terms energy: -118.496503 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -22.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -131.490683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.490683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.490683 (E_RNA) where: Base-Base interactions energy: -45.447 where: short stacking energy: -41.391 Base-Backbone interact. energy: -0.598 local terms energy: -85.445474 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -6.106 tors. eta vs tors. theta energy: -1.883 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: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -119.530337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.530337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.530337 (E_RNA) where: Base-Base interactions energy: -41.213 where: short stacking energy: -23.969 Base-Backbone interact. energy: -2.645 local terms energy: -75.672610 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: 11.719 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: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -561.587699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.587699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.587699 (E_RNA) where: Base-Base interactions energy: -395.156 where: short stacking energy: -156.242 Base-Backbone interact. energy: -0.005 local terms energy: -166.426916 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -50.455 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: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -547.164294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.164294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.164294 (E_RNA) where: Base-Base interactions energy: -393.509 where: short stacking energy: -151.695 Base-Backbone interact. energy: -0.006 local terms energy: -153.649711 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -518.924150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.924150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.924150 (E_RNA) where: Base-Base interactions energy: -371.353 where: short stacking energy: -137.814 Base-Backbone interact. energy: 1.864 local terms energy: -149.434816 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -458.085659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.085659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.085659 (E_RNA) where: Base-Base interactions energy: -328.450 where: short stacking energy: -116.246 Base-Backbone interact. energy: -1.142 local terms energy: -128.494438 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -35.826 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: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -440.613272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.613272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.613272 (E_RNA) where: Base-Base interactions energy: -318.315 where: short stacking energy: -116.859 Base-Backbone interact. energy: 0.643 local terms energy: -122.941934 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -32.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -414.481725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.481725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.481725 (E_RNA) where: Base-Base interactions energy: -288.519 where: short stacking energy: -113.083 Base-Backbone interact. energy: 0.033 local terms energy: -125.995921 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -28.175 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: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -232.990448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.990448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.990448 (E_RNA) where: Base-Base interactions energy: -143.849 where: short stacking energy: -45.033 Base-Backbone interact. energy: 2.168 local terms energy: -91.309409 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -12.268 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -7.688 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: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -294.251194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.251194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.251194 (E_RNA) where: Base-Base interactions energy: -175.396 where: short stacking energy: -80.205 Base-Backbone interact. energy: -1.061 local terms energy: -117.794613 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -17.566 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: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -145.352739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.352739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.352739 (E_RNA) where: Base-Base interactions energy: -59.156 where: short stacking energy: -37.490 Base-Backbone interact. energy: 0.869 local terms energy: -87.065239 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: 0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -125.236444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.236444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.236444 (E_RNA) where: Base-Base interactions energy: -43.684 where: short stacking energy: -42.129 Base-Backbone interact. energy: 0.688 local terms energy: -82.240180 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -3.588 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: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -551.227584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.227584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.227584 (E_RNA) where: Base-Base interactions energy: -379.924 where: short stacking energy: -148.162 Base-Backbone interact. energy: -0.038 local terms energy: -171.265227 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -564.615334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.615334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.615334 (E_RNA) where: Base-Base interactions energy: -404.146 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.003 local terms energy: -160.466981 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -50.981 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: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -540.353729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.353729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.353729 (E_RNA) where: Base-Base interactions energy: -381.338 where: short stacking energy: -149.259 Base-Backbone interact. energy: 1.356 local terms energy: -160.371440 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -46.500 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: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -434.968928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.968928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.968928 (E_RNA) where: Base-Base interactions energy: -318.147 where: short stacking energy: -121.832 Base-Backbone interact. energy: 0.035 local terms energy: -116.856870 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -13.700 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: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -418.218012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.218012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.218012 (E_RNA) where: Base-Base interactions energy: -284.818 where: short stacking energy: -116.915 Base-Backbone interact. energy: 0.099 local terms energy: -133.498602 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -29.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -413.039064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.039064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.039064 (E_RNA) where: Base-Base interactions energy: -291.401 where: short stacking energy: -105.359 Base-Backbone interact. energy: 0.335 local terms energy: -121.972902 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -25.313 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: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -290.049074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.049074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.049074 (E_RNA) where: Base-Base interactions energy: -196.262 where: short stacking energy: -92.634 Base-Backbone interact. energy: 0.875 local terms energy: -94.662061 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -11.471 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -23.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -219.520569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.520569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.520569 (E_RNA) where: Base-Base interactions energy: -121.586 where: short stacking energy: -56.898 Base-Backbone interact. energy: -1.289 local terms energy: -96.645763 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -8.387 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: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -131.109193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.109193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.109193 (E_RNA) where: Base-Base interactions energy: -43.417 where: short stacking energy: -38.927 Base-Backbone interact. energy: 0.674 local terms energy: -88.365755 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -2.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -136.831270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.831270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.831270 (E_RNA) where: Base-Base interactions energy: -43.179 where: short stacking energy: -25.539 Base-Backbone interact. energy: 0.319 local terms energy: -93.970856 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -0.038 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: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -559.671353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.671353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.671353 (E_RNA) where: Base-Base interactions energy: -392.884 where: short stacking energy: -152.895 Base-Backbone interact. energy: -0.002 local terms energy: -166.967798 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -552.119391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.119391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.119391 (E_RNA) where: Base-Base interactions energy: -389.320 where: short stacking energy: -152.079 Base-Backbone interact. energy: -0.000 local terms energy: -162.798549 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -49.478 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: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -531.183166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.183166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.183166 (E_RNA) where: Base-Base interactions energy: -368.842 where: short stacking energy: -140.968 Base-Backbone interact. energy: 2.486 local terms energy: -164.827178 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -44.487 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: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -453.753639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.753639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.753639 (E_RNA) where: Base-Base interactions energy: -319.079 where: short stacking energy: -117.016 Base-Backbone interact. energy: 0.227 local terms energy: -134.901787 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -32.199 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: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -444.597635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.597635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.597635 (E_RNA) where: Base-Base interactions energy: -298.091 where: short stacking energy: -124.914 Base-Backbone interact. energy: -0.068 local terms energy: -146.439279 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -422.440643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.440643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.440643 (E_RNA) where: Base-Base interactions energy: -303.970 where: short stacking energy: -112.724 Base-Backbone interact. energy: -0.203 local terms energy: -118.267384 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -309.307609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.307609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.307609 (E_RNA) where: Base-Base interactions energy: -200.181 where: short stacking energy: -99.566 Base-Backbone interact. energy: -0.241 local terms energy: -108.885285 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -23.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -227.927399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.927399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.927399 (E_RNA) where: Base-Base interactions energy: -132.525 where: short stacking energy: -61.827 Base-Backbone interact. energy: -1.731 local terms energy: -93.671505 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -14.333 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: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -143.014754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.014754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.014754 (E_RNA) where: Base-Base interactions energy: -47.390 where: short stacking energy: -47.216 Base-Backbone interact. energy: -0.493 local terms energy: -95.413225 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -8.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -115.886222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.886222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.886222 (E_RNA) where: Base-Base interactions energy: -29.563 where: short stacking energy: -27.614 Base-Backbone interact. energy: 0.135 local terms energy: -86.457797 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -6.924 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: 1.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -560.942842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.942842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.942842 (E_RNA) where: Base-Base interactions energy: -395.432 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.000 local terms energy: -165.509941 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -48.883 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: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -550.304499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.304499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.304499 (E_RNA) where: Base-Base interactions energy: -391.492 where: short stacking energy: -156.562 Base-Backbone interact. energy: -0.439 local terms energy: -158.373457 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -45.985 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: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -526.275154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.275154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.275154 (E_RNA) where: Base-Base interactions energy: -376.130 where: short stacking energy: -146.784 Base-Backbone interact. energy: 0.177 local terms energy: -150.321723 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -44.699 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: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -467.490171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.490171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.490171 (E_RNA) where: Base-Base interactions energy: -334.300 where: short stacking energy: -121.468 Base-Backbone interact. energy: -0.095 local terms energy: -133.095009 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -513.385430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.385430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.385430 (E_RNA) where: Base-Base interactions energy: -361.949 where: short stacking energy: -143.464 Base-Backbone interact. energy: -0.202 local terms energy: -151.234843 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -46.945 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: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -424.840042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.840042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.840042 (E_RNA) where: Base-Base interactions energy: -301.402 where: short stacking energy: -111.854 Base-Backbone interact. energy: -0.247 local terms energy: -123.711084 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -300.040334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.040334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.040334 (E_RNA) where: Base-Base interactions energy: -192.203 where: short stacking energy: -85.830 Base-Backbone interact. energy: -0.448 local terms energy: -107.388384 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -13.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -224.318257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.318257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.318257 (E_RNA) where: Base-Base interactions energy: -116.511 where: short stacking energy: -61.392 Base-Backbone interact. energy: -0.488 local terms energy: -107.318586 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -12.812 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: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -140.997219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.997219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.997219 (E_RNA) where: Base-Base interactions energy: -59.050 where: short stacking energy: -44.309 Base-Backbone interact. energy: -0.753 local terms energy: -81.194248 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: 3.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -130.290680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.290680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.290680 (E_RNA) where: Base-Base interactions energy: -48.731 where: short stacking energy: -36.835 Base-Backbone interact. energy: -0.400 local terms energy: -81.900774 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -2.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -552.668144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.668144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.668144 (E_RNA) where: Base-Base interactions energy: -391.283 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.001 local terms energy: -161.383823 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -50.620 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: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -561.521182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.521182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.521182 (E_RNA) where: Base-Base interactions energy: -397.967 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.017 local terms energy: -163.537108 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -51.000 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: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -528.897609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.897609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.897609 (E_RNA) where: Base-Base interactions energy: -374.605 where: short stacking energy: -143.578 Base-Backbone interact. energy: 1.562 local terms energy: -155.854396 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -47.341 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: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -524.748555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.748555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.748555 (E_RNA) where: Base-Base interactions energy: -381.476 where: short stacking energy: -152.082 Base-Backbone interact. energy: -0.001 local terms energy: -143.271947 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -453.407189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.407189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.407189 (E_RNA) where: Base-Base interactions energy: -321.167 where: short stacking energy: -121.667 Base-Backbone interact. energy: -0.450 local terms energy: -131.790328 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -427.495861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.495861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.495861 (E_RNA) where: Base-Base interactions energy: -294.293 where: short stacking energy: -116.783 Base-Backbone interact. energy: -0.493 local terms energy: -133.148741 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -31.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -318.061346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.061346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.061346 (E_RNA) where: Base-Base interactions energy: -210.216 where: short stacking energy: -94.272 Base-Backbone interact. energy: -0.427 local terms energy: -107.417834 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -16.927 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: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -230.205345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.205345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.205345 (E_RNA) where: Base-Base interactions energy: -133.022 where: short stacking energy: -56.184 Base-Backbone interact. energy: 0.354 local terms energy: -97.870261 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -5.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -143.561998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.561998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.561998 (E_RNA) where: Base-Base interactions energy: -53.327 where: short stacking energy: -49.143 Base-Backbone interact. energy: -0.558 local terms energy: -89.677070 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -11.125 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: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -120.467709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.467709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.467709 (E_RNA) where: Base-Base interactions energy: -42.975 where: short stacking energy: -36.424 Base-Backbone interact. energy: -0.011 local terms energy: -77.482203 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: 1.942 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: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -554.035433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.035433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.035433 (E_RNA) where: Base-Base interactions energy: -393.443 where: short stacking energy: -156.948 Base-Backbone interact. energy: -0.007 local terms energy: -162.496675 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -558.335203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.335203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.335203 (E_RNA) where: Base-Base interactions energy: -394.795 where: short stacking energy: -155.714 Base-Backbone interact. energy: -0.211 local terms energy: -163.329346 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -534.164546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.164546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.164546 (E_RNA) where: Base-Base interactions energy: -384.849 where: short stacking energy: -146.659 Base-Backbone interact. energy: 0.624 local terms energy: -149.939266 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -537.540499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.540499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.540499 (E_RNA) where: Base-Base interactions energy: -391.391 where: short stacking energy: -153.183 Base-Backbone interact. energy: -1.549 local terms energy: -144.600075 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -44.859 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: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -457.044055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.044055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.044055 (E_RNA) where: Base-Base interactions energy: -316.594 where: short stacking energy: -123.724 Base-Backbone interact. energy: -0.079 local terms energy: -140.429961 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -435.539865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.539865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.539865 (E_RNA) where: Base-Base interactions energy: -320.751 where: short stacking energy: -127.633 Base-Backbone interact. energy: -0.330 local terms energy: -114.459234 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -33.628 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: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -294.041937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.041937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.041937 (E_RNA) where: Base-Base interactions energy: -180.850 where: short stacking energy: -78.616 Base-Backbone interact. energy: 1.732 local terms energy: -114.923781 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -21.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -253.228587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.228587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.228587 (E_RNA) where: Base-Base interactions energy: -153.240 where: short stacking energy: -76.418 Base-Backbone interact. energy: 0.073 local terms energy: -100.061397 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -150.289485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.289485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.289485 (E_RNA) where: Base-Base interactions energy: -78.527 where: short stacking energy: -45.926 Base-Backbone interact. energy: 4.063 local terms energy: -75.825789 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: 0.491 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: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -117.253526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.253526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.253526 (E_RNA) where: Base-Base interactions energy: -43.530 where: short stacking energy: -31.771 Base-Backbone interact. energy: -0.373 local terms energy: -73.350666 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: 3.132 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: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -558.764341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.764341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.764341 (E_RNA) where: Base-Base interactions energy: -406.021 where: short stacking energy: -163.273 Base-Backbone interact. energy: -0.012 local terms energy: -154.163286 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -536.691622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.691622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.691622 (E_RNA) where: Base-Base interactions energy: -376.494 where: short stacking energy: -148.731 Base-Backbone interact. energy: 0.664 local terms energy: -160.861333 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -46.470 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: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -539.275010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.275010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.275010 (E_RNA) where: Base-Base interactions energy: -381.347 where: short stacking energy: -151.454 Base-Backbone interact. energy: -0.138 local terms energy: -157.790283 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -528.548597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.548597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.548597 (E_RNA) where: Base-Base interactions energy: -376.881 where: short stacking energy: -147.678 Base-Backbone interact. energy: -0.203 local terms energy: -151.464121 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -45.242 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: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -449.687881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.687881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.687881 (E_RNA) where: Base-Base interactions energy: -321.452 where: short stacking energy: -118.780 Base-Backbone interact. energy: 1.115 local terms energy: -129.350354 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -27.886 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: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -433.199753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.199753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.199753 (E_RNA) where: Base-Base interactions energy: -306.994 where: short stacking energy: -118.016 Base-Backbone interact. energy: -1.213 local terms energy: -124.992617 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -32.222 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: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -310.886745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.886745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.886745 (E_RNA) where: Base-Base interactions energy: -190.056 where: short stacking energy: -97.930 Base-Backbone interact. energy: -0.140 local terms energy: -120.690567 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -25.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -219.367941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.367941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.367941 (E_RNA) where: Base-Base interactions energy: -105.452 where: short stacking energy: -54.103 Base-Backbone interact. energy: -0.543 local terms energy: -113.373438 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -15.213 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: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -181.093331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.093331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.093331 (E_RNA) where: Base-Base interactions energy: -95.077 where: short stacking energy: -42.818 Base-Backbone interact. energy: -2.216 local terms energy: -84.267106 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -4.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -126.357934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.357934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.357934 (E_RNA) where: Base-Base interactions energy: -51.035 where: short stacking energy: -29.970 Base-Backbone interact. energy: 0.445 local terms energy: -76.350424 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: 5.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -551.454116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.454116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.454116 (E_RNA) where: Base-Base interactions energy: -384.374 where: short stacking energy: -149.354 Base-Backbone interact. energy: -0.062 local terms energy: -167.017690 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -48.340 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: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -542.607164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.607164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.607164 (E_RNA) where: Base-Base interactions energy: -396.016 where: short stacking energy: -154.176 Base-Backbone interact. energy: 0.476 local terms energy: -147.066566 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -542.905572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.905572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.905572 (E_RNA) where: Base-Base interactions energy: -388.456 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.001 local terms energy: -154.447669 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -535.377498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.377498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.377498 (E_RNA) where: Base-Base interactions energy: -387.085 where: short stacking energy: -156.132 Base-Backbone interact. energy: -0.000 local terms energy: -148.292256 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -460.066013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.066013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.066013 (E_RNA) where: Base-Base interactions energy: -328.358 where: short stacking energy: -128.159 Base-Backbone interact. energy: -0.714 local terms energy: -130.993363 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -35.697 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: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -413.596530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.596530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.596530 (E_RNA) where: Base-Base interactions energy: -282.940 where: short stacking energy: -111.917 Base-Backbone interact. energy: -0.339 local terms energy: -130.316852 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -17.750 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: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -307.792136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.792136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.792136 (E_RNA) where: Base-Base interactions energy: -185.443 where: short stacking energy: -76.142 Base-Backbone interact. energy: -0.110 local terms energy: -122.239165 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -19.733 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: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -182.551763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.551763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.551763 (E_RNA) where: Base-Base interactions energy: -88.387 where: short stacking energy: -53.157 Base-Backbone interact. energy: -0.272 local terms energy: -93.893371 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -5.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -129.463235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.463235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.463235 (E_RNA) where: Base-Base interactions energy: -47.961 where: short stacking energy: -36.238 Base-Backbone interact. energy: -0.456 local terms energy: -81.046209 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: 4.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -137.017853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.017853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.017853 (E_RNA) where: Base-Base interactions energy: -52.451 where: short stacking energy: -26.198 Base-Backbone interact. energy: 1.007 local terms energy: -85.573928 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: 8.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -551.258632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.258632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.258632 (E_RNA) where: Base-Base interactions energy: -383.944 where: short stacking energy: -152.947 Base-Backbone interact. energy: -0.632 local terms energy: -166.977225 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -538.850772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.850772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.850772 (E_RNA) where: Base-Base interactions energy: -377.204 where: short stacking energy: -142.982 Base-Backbone interact. energy: 1.814 local terms energy: -163.460632 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -49.438 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: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -524.138746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.138746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.138746 (E_RNA) where: Base-Base interactions energy: -375.837 where: short stacking energy: -147.952 Base-Backbone interact. energy: -0.040 local terms energy: -148.261636 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -42.914 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: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -530.172754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.172754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.172754 (E_RNA) where: Base-Base interactions energy: -385.825 where: short stacking energy: -150.559 Base-Backbone interact. energy: -0.005 local terms energy: -144.342809 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -443.361871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.361871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.361871 (E_RNA) where: Base-Base interactions energy: -308.136 where: short stacking energy: -113.497 Base-Backbone interact. energy: -0.274 local terms energy: -134.952017 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -30.177 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: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -434.505759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.505759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.505759 (E_RNA) where: Base-Base interactions energy: -308.095 where: short stacking energy: -121.048 Base-Backbone interact. energy: -1.128 local terms energy: -125.282629 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -33.063 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: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -299.479754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.479754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.479754 (E_RNA) where: Base-Base interactions energy: -186.083 where: short stacking energy: -92.420 Base-Backbone interact. energy: -0.381 local terms energy: -113.016191 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -23.324 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: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -150.176134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.176134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.176134 (E_RNA) where: Base-Base interactions energy: -72.989 where: short stacking energy: -35.315 Base-Backbone interact. energy: -1.360 local terms energy: -78.657804 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -12.349 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: 2.830 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -138.846966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.846966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.846966 (E_RNA) where: Base-Base interactions energy: -56.097 where: short stacking energy: -41.386 Base-Backbone interact. energy: 0.809 local terms energy: -84.397287 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: 2.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -126.916243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.916243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.916243 (E_RNA) where: Base-Base interactions energy: -41.487 where: short stacking energy: -30.872 Base-Backbone interact. energy: -1.087 local terms energy: -84.736981 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -1.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -545.847525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.847525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.847525 (E_RNA) where: Base-Base interactions energy: -392.187 where: short stacking energy: -153.499 Base-Backbone interact. energy: 0.411 local terms energy: -154.071174 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -46.480 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: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -543.689207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.689207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.689207 (E_RNA) where: Base-Base interactions energy: -381.197 where: short stacking energy: -149.532 Base-Backbone interact. energy: -0.001 local terms energy: -162.491084 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -47.688 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: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -539.034151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.034151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.034151 (E_RNA) where: Base-Base interactions energy: -384.758 where: short stacking energy: -153.157 Base-Backbone interact. energy: -0.018 local terms energy: -154.258040 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -45.031 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: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -525.043369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.043369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.043369 (E_RNA) where: Base-Base interactions energy: -376.971 where: short stacking energy: -147.719 Base-Backbone interact. energy: -0.228 local terms energy: -147.844339 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -46.876 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: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -417.064326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.064326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.064326 (E_RNA) where: Base-Base interactions energy: -280.103 where: short stacking energy: -113.514 Base-Backbone interact. energy: -1.339 local terms energy: -135.622476 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -452.218639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.218639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.218639 (E_RNA) where: Base-Base interactions energy: -316.920 where: short stacking energy: -123.732 Base-Backbone interact. energy: 4.126 local terms energy: -139.424837 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -31.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -326.577434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.577434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.577434 (E_RNA) where: Base-Base interactions energy: -224.387 where: short stacking energy: -82.570 Base-Backbone interact. energy: 2.474 local terms energy: -104.664572 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -20.560 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: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -155.010038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.010038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.010038 (E_RNA) where: Base-Base interactions energy: -52.187 where: short stacking energy: -50.458 Base-Backbone interact. energy: -0.678 local terms energy: -102.226400 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -4.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -122.091206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.091206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.091206 (E_RNA) where: Base-Base interactions energy: -53.185 where: short stacking energy: -14.615 Base-Backbone interact. energy: -1.108 local terms energy: -67.798021 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: 10.471 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: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -131.392929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.392929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.392929 (E_RNA) where: Base-Base interactions energy: -46.676 where: short stacking energy: -45.790 Base-Backbone interact. energy: -0.410 local terms energy: -84.306441 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -6.266 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: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -553.769080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.769080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.769080 (E_RNA) where: Base-Base interactions energy: -389.396 where: short stacking energy: -150.413 Base-Backbone interact. energy: -0.217 local terms energy: -164.338848 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -541.315685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.315685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.315685 (E_RNA) where: Base-Base interactions energy: -388.032 where: short stacking energy: -150.007 Base-Backbone interact. energy: -0.179 local terms energy: -153.104949 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -47.670 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: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -539.762359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.762359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.762359 (E_RNA) where: Base-Base interactions energy: -377.936 where: short stacking energy: -149.469 Base-Backbone interact. energy: -0.004 local terms energy: -161.822338 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -47.712 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: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -536.449106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.449106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.449106 (E_RNA) where: Base-Base interactions energy: -386.597 where: short stacking energy: -153.646 Base-Backbone interact. energy: -0.424 local terms energy: -149.427967 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -51.188 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: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -445.158331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.158331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.158331 (E_RNA) where: Base-Base interactions energy: -315.443 where: short stacking energy: -129.555 Base-Backbone interact. energy: 2.213 local terms energy: -131.927433 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -29.904 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: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -448.493804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.493804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.493804 (E_RNA) where: Base-Base interactions energy: -322.360 where: short stacking energy: -123.881 Base-Backbone interact. energy: -0.485 local terms energy: -125.648458 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -34.364 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: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -350.444025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.444025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.444025 (E_RNA) where: Base-Base interactions energy: -230.273 where: short stacking energy: -86.785 Base-Backbone interact. energy: -0.493 local terms energy: -119.677576 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -24.596 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: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -145.574025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.574025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.574025 (E_RNA) where: Base-Base interactions energy: -55.984 where: short stacking energy: -33.746 Base-Backbone interact. energy: -0.432 local terms energy: -89.158441 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -0.911 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: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -137.897769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.897769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.897769 (E_RNA) where: Base-Base interactions energy: -48.398 where: short stacking energy: -42.973 Base-Backbone interact. energy: -0.474 local terms energy: -89.026127 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -3.382 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: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -124.948670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.948670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.948670 (E_RNA) where: Base-Base interactions energy: -49.022 where: short stacking energy: -31.998 Base-Backbone interact. energy: 3.245 local terms energy: -79.172050 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: 4.297 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: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -550.089974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.089974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.089974 (E_RNA) where: Base-Base interactions energy: -387.745 where: short stacking energy: -147.084 Base-Backbone interact. energy: -0.006 local terms energy: -162.338025 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -544.349464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.349464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.349464 (E_RNA) where: Base-Base interactions energy: -381.276 where: short stacking energy: -147.429 Base-Backbone interact. energy: 0.681 local terms energy: -163.979064 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -539.195557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.195557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.195557 (E_RNA) where: Base-Base interactions energy: -387.056 where: short stacking energy: -153.123 Base-Backbone interact. energy: -0.002 local terms energy: -152.137342 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -47.614 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: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -527.245082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.245082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.245082 (E_RNA) where: Base-Base interactions energy: -387.163 where: short stacking energy: -151.489 Base-Backbone interact. energy: -0.096 local terms energy: -139.986452 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -45.393 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: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -472.001714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.001714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.001714 (E_RNA) where: Base-Base interactions energy: -330.863 where: short stacking energy: -121.320 Base-Backbone interact. energy: -0.967 local terms energy: -140.171780 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -34.964 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: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -430.662981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.662981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.662981 (E_RNA) where: Base-Base interactions energy: -300.683 where: short stacking energy: -116.682 Base-Backbone interact. energy: -0.214 local terms energy: -129.765513 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -31.223 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: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -341.087517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.087517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.087517 (E_RNA) where: Base-Base interactions energy: -224.872 where: short stacking energy: -88.964 Base-Backbone interact. energy: -0.941 local terms energy: -115.274877 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -25.078 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: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -147.450262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.450262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.450262 (E_RNA) where: Base-Base interactions energy: -62.237 where: short stacking energy: -33.742 Base-Backbone interact. energy: -0.739 local terms energy: -84.473979 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -0.188 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: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -145.626808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.626808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.626808 (E_RNA) where: Base-Base interactions energy: -61.068 where: short stacking energy: -46.980 Base-Backbone interact. energy: -0.506 local terms energy: -84.052046 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -2.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -137.174128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.174128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.174128 (E_RNA) where: Base-Base interactions energy: -56.720 where: short stacking energy: -41.382 Base-Backbone interact. energy: -1.462 local terms energy: -78.991252 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: 0.222 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: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -554.303556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.303556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.303556 (E_RNA) where: Base-Base interactions energy: -396.907 where: short stacking energy: -157.447 Base-Backbone interact. energy: -0.001 local terms energy: -157.396073 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -51.113 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: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -545.875315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.875315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.875315 (E_RNA) where: Base-Base interactions energy: -388.990 where: short stacking energy: -153.016 Base-Backbone interact. energy: -0.001 local terms energy: -156.884560 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -526.877336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.877336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.877336 (E_RNA) where: Base-Base interactions energy: -376.876 where: short stacking energy: -143.355 Base-Backbone interact. energy: -1.192 local terms energy: -148.999412 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -517.592165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.592165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.592165 (E_RNA) where: Base-Base interactions energy: -372.379 where: short stacking energy: -142.777 Base-Backbone interact. energy: -0.017 local terms energy: -145.196977 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -457.486556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.486556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.486556 (E_RNA) where: Base-Base interactions energy: -344.403 where: short stacking energy: -132.845 Base-Backbone interact. energy: 1.395 local terms energy: -114.478278 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -34.059 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: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -433.167839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.167839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.167839 (E_RNA) where: Base-Base interactions energy: -296.014 where: short stacking energy: -118.688 Base-Backbone interact. energy: -0.582 local terms energy: -136.572019 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -339.827791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.827791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.827791 (E_RNA) where: Base-Base interactions energy: -224.179 where: short stacking energy: -87.931 Base-Backbone interact. energy: 0.509 local terms energy: -116.157389 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -23.136 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: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -140.976553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.976553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.976553 (E_RNA) where: Base-Base interactions energy: -46.530 where: short stacking energy: -27.382 Base-Backbone interact. energy: 1.890 local terms energy: -98.032860 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -3.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -170.129400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.129400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.129400 (E_RNA) where: Base-Base interactions energy: -91.257 where: short stacking energy: -48.676 Base-Backbone interact. energy: -0.184 local terms energy: -78.688265 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: 0.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -125.839521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.839521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.839521 (E_RNA) where: Base-Base interactions energy: -36.128 where: short stacking energy: -36.128 Base-Backbone interact. energy: 0.274 local terms energy: -90.579800 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -3.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -555.316745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.316745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.316745 (E_RNA) where: Base-Base interactions energy: -397.668 where: short stacking energy: -161.670 Base-Backbone interact. energy: -0.045 local terms energy: -157.603533 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -47.721 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: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -547.932492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.932492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.932492 (E_RNA) where: Base-Base interactions energy: -399.626 where: short stacking energy: -162.278 Base-Backbone interact. energy: -0.005 local terms energy: -149.059341 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -525.364136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.364136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.364136 (E_RNA) where: Base-Base interactions energy: -369.388 where: short stacking energy: -139.498 Base-Backbone interact. energy: 0.974 local terms energy: -159.124974 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -520.452461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.452461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.452461 (E_RNA) where: Base-Base interactions energy: -368.363 where: short stacking energy: -144.251 Base-Backbone interact. energy: -0.204 local terms energy: -151.885633 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -441.826085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.826085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.826085 (E_RNA) where: Base-Base interactions energy: -316.438 where: short stacking energy: -124.923 Base-Backbone interact. energy: 5.250 local terms energy: -130.637837 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -28.939 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: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -459.013261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.013261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.013261 (E_RNA) where: Base-Base interactions energy: -321.941 where: short stacking energy: -117.488 Base-Backbone interact. energy: -0.468 local terms energy: -136.605005 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -31.048 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: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -380.422013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.422013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.422013 (E_RNA) where: Base-Base interactions energy: -271.816 where: short stacking energy: -104.293 Base-Backbone interact. energy: -0.360 local terms energy: -108.246782 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -29.116 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: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -134.778427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.778427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.778427 (E_RNA) where: Base-Base interactions energy: -41.495 where: short stacking energy: -38.198 Base-Backbone interact. energy: -0.268 local terms energy: -93.014916 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -2.565 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: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -133.664439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.664439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.664439 (E_RNA) where: Base-Base interactions energy: -47.028 where: short stacking energy: -36.727 Base-Backbone interact. energy: -0.315 local terms energy: -86.680251 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: 0.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -138.909872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.909872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.909872 (E_RNA) where: Base-Base interactions energy: -41.973 where: short stacking energy: -22.067 Base-Backbone interact. energy: 2.015 local terms energy: -98.951700 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: 1.801 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: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -554.381496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.381496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.381496 (E_RNA) where: Base-Base interactions energy: -390.113 where: short stacking energy: -153.612 Base-Backbone interact. energy: -0.002 local terms energy: -164.267347 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -48.638 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: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -541.956127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.956127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.956127 (E_RNA) where: Base-Base interactions energy: -384.255 where: short stacking energy: -149.283 Base-Backbone interact. energy: 0.238 local terms energy: -157.938638 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -47.203 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: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -526.069516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.069516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.069516 (E_RNA) where: Base-Base interactions energy: -380.428 where: short stacking energy: -148.637 Base-Backbone interact. energy: 0.738 local terms energy: -146.378786 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -44.000 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: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -520.570566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.570566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.570566 (E_RNA) where: Base-Base interactions energy: -374.385 where: short stacking energy: -151.408 Base-Backbone interact. energy: -0.076 local terms energy: -146.109372 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.000 (S_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: 65 Temperature: 1.100000 Total energy: -445.646729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.646729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.646729 (E_RNA) where: Base-Base interactions energy: -316.051 where: short stacking energy: -121.672 Base-Backbone interact. energy: 0.233 local terms energy: -129.829163 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -31.504 Dist. restrs. and SS energy: 0.000 (S_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: 65 Temperature: 1.150000 Total energy: -450.349687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.349687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.349687 (E_RNA) where: Base-Base interactions energy: -318.924 where: short stacking energy: -127.037 Base-Backbone interact. energy: -1.102 local terms energy: -130.323860 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -32.009 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: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -374.700813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.700813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.700813 (E_RNA) where: Base-Base interactions energy: -251.239 where: short stacking energy: -101.992 Base-Backbone interact. energy: -1.048 local terms energy: -122.544260 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -155.596640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.596640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.596640 (E_RNA) where: Base-Base interactions energy: -70.352 where: short stacking energy: -45.671 Base-Backbone interact. energy: -0.291 local terms energy: -85.003687 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -5.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -140.788379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.788379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.788379 (E_RNA) where: Base-Base interactions energy: -59.104 where: short stacking energy: -33.922 Base-Backbone interact. energy: -0.384 local terms energy: -81.300644 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -0.245 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: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -126.197145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.197145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.197145 (E_RNA) where: Base-Base interactions energy: -48.814 where: short stacking energy: -24.317 Base-Backbone interact. energy: -1.367 local terms energy: -76.016394 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: 5.489 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: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -554.282434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.282434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.282434 (E_RNA) where: Base-Base interactions energy: -392.874 where: short stacking energy: -153.867 Base-Backbone interact. energy: -0.230 local terms energy: -161.177741 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -44.716 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: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -548.809788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.809788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.809788 (E_RNA) where: Base-Base interactions energy: -383.636 where: short stacking energy: -149.124 Base-Backbone interact. energy: -0.006 local terms energy: -165.167557 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -45.033 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: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -543.648502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.648502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.648502 (E_RNA) where: Base-Base interactions energy: -385.377 where: short stacking energy: -149.844 Base-Backbone interact. energy: -0.001 local terms energy: -158.270512 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -45.323 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: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -529.397645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.397645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.397645 (E_RNA) where: Base-Base interactions energy: -372.944 where: short stacking energy: -152.193 Base-Backbone interact. energy: 0.542 local terms energy: -156.995287 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -46.169 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: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -461.525342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.525342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.525342 (E_RNA) where: Base-Base interactions energy: -329.403 where: short stacking energy: -121.635 Base-Backbone interact. energy: -2.282 local terms energy: -129.840031 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -35.988 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: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -431.347517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.347517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.347517 (E_RNA) where: Base-Base interactions energy: -312.506 where: short stacking energy: -121.693 Base-Backbone interact. energy: 0.159 local terms energy: -119.000590 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -378.052288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.052288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.052288 (E_RNA) where: Base-Base interactions energy: -253.380 where: short stacking energy: -92.002 Base-Backbone interact. energy: -0.017 local terms energy: -124.656279 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -23.085 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: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -148.130427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.130427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.130427 (E_RNA) where: Base-Base interactions energy: -61.652 where: short stacking energy: -44.004 Base-Backbone interact. energy: 0.060 local terms energy: -88.030711 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -3.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -135.347625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.347625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.347625 (E_RNA) where: Base-Base interactions energy: -41.230 where: short stacking energy: -41.449 Base-Backbone interact. energy: 1.956 local terms energy: -96.073783 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: 1.844 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: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -120.626965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.626965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.626965 (E_RNA) where: Base-Base interactions energy: -54.891 where: short stacking energy: -33.786 Base-Backbone interact. energy: 0.262 local terms energy: -66.093472 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: 8.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -550.560126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.560126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.560126 (E_RNA) where: Base-Base interactions energy: -383.077 where: short stacking energy: -147.066 Base-Backbone interact. energy: -0.576 local terms energy: -166.907478 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -45.368 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: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -545.804919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.804919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.804919 (E_RNA) where: Base-Base interactions energy: -389.435 where: short stacking energy: -158.375 Base-Backbone interact. energy: -0.002 local terms energy: -156.367757 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -51.718 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: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -542.643322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.643322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.643322 (E_RNA) where: Base-Base interactions energy: -394.493 where: short stacking energy: -156.774 Base-Backbone interact. energy: -0.032 local terms energy: -148.118267 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -527.099144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.099144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.099144 (E_RNA) where: Base-Base interactions energy: -378.891 where: short stacking energy: -146.220 Base-Backbone interact. energy: 0.295 local terms energy: -148.503303 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -48.239 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: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -448.259342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.259342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.259342 (E_RNA) where: Base-Base interactions energy: -329.602 where: short stacking energy: -117.208 Base-Backbone interact. energy: -0.139 local terms energy: -118.518308 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -29.678 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: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -431.439331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.439331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.439331 (E_RNA) where: Base-Base interactions energy: -312.587 where: short stacking energy: -120.263 Base-Backbone interact. energy: -0.017 local terms energy: -121.766421 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -31.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.931 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -388.018889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.018889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.018889 (E_RNA) where: Base-Base interactions energy: -258.160 where: short stacking energy: -107.721 Base-Backbone interact. energy: -0.805 local terms energy: -129.053828 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -33.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -145.346690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.346690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.346690 (E_RNA) where: Base-Base interactions energy: -57.094 where: short stacking energy: -45.731 Base-Backbone interact. energy: -0.399 local terms energy: -88.277594 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -10.975 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: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -140.351823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.351823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.351823 (E_RNA) where: Base-Base interactions energy: -43.428 where: short stacking energy: -32.190 Base-Backbone interact. energy: -0.264 local terms energy: -96.660503 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -4.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -116.330536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.330536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.330536 (E_RNA) where: Base-Base interactions energy: -44.164 where: short stacking energy: -24.895 Base-Backbone interact. energy: 0.307 local terms energy: -72.473857 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: 9.613 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: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -552.957807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.957807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.957807 (E_RNA) where: Base-Base interactions energy: -392.633 where: short stacking energy: -154.520 Base-Backbone interact. energy: -0.173 local terms energy: -160.152055 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -50.034 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: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -550.789352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.789352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.789352 (E_RNA) where: Base-Base interactions energy: -384.351 where: short stacking energy: -151.424 Base-Backbone interact. energy: -0.004 local terms energy: -166.434424 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -529.876713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.876713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.876713 (E_RNA) where: Base-Base interactions energy: -379.198 where: short stacking energy: -151.606 Base-Backbone interact. energy: 1.638 local terms energy: -152.316640 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -44.588 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: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -548.151571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.151571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.151571 (E_RNA) where: Base-Base interactions energy: -394.265 where: short stacking energy: -151.083 Base-Backbone interact. energy: -0.190 local terms energy: -154.111843 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -460.898972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.898972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.898972 (E_RNA) where: Base-Base interactions energy: -330.919 where: short stacking energy: -125.113 Base-Backbone interact. energy: -1.131 local terms energy: -128.848981 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -430.512057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.512057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.512057 (E_RNA) where: Base-Base interactions energy: -304.386 where: short stacking energy: -117.187 Base-Backbone interact. energy: -0.224 local terms energy: -125.901573 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -375.438979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.438979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.438979 (E_RNA) where: Base-Base interactions energy: -244.265 where: short stacking energy: -107.360 Base-Backbone interact. energy: -0.118 local terms energy: -131.333195 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -131.937336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.937336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.937336 (E_RNA) where: Base-Base interactions energy: -57.409 where: short stacking energy: -28.030 Base-Backbone interact. energy: -0.557 local terms energy: -73.970897 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: 11.736 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: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -149.949582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.949582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.949582 (E_RNA) where: Base-Base interactions energy: -67.559 where: short stacking energy: -37.842 Base-Backbone interact. energy: 2.594 local terms energy: -84.984939 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -16.006 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: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -122.063972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.063972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.063972 (E_RNA) where: Base-Base interactions energy: -40.860 where: short stacking energy: -35.234 Base-Backbone interact. energy: 0.214 local terms energy: -81.418031 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: 4.070 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: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -548.682061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.682061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.682061 (E_RNA) where: Base-Base interactions energy: -391.831 where: short stacking energy: -151.660 Base-Backbone interact. energy: -0.086 local terms energy: -156.764795 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -548.688944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.688944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.688944 (E_RNA) where: Base-Base interactions energy: -386.088 where: short stacking energy: -147.717 Base-Backbone interact. energy: 2.288 local terms energy: -164.888951 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -44.388 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: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -547.048997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.048997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.048997 (E_RNA) where: Base-Base interactions energy: -382.057 where: short stacking energy: -140.550 Base-Backbone interact. energy: -0.011 local terms energy: -164.981071 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -547.341687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.341687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.341687 (E_RNA) where: Base-Base interactions energy: -387.840 where: short stacking energy: -154.225 Base-Backbone interact. energy: -0.020 local terms energy: -159.482107 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -445.852161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.852161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.852161 (E_RNA) where: Base-Base interactions energy: -304.617 where: short stacking energy: -122.983 Base-Backbone interact. energy: -0.916 local terms energy: -140.318975 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -440.572342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.572342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.572342 (E_RNA) where: Base-Base interactions energy: -308.602 where: short stacking energy: -115.002 Base-Backbone interact. energy: -0.309 local terms energy: -131.660756 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -28.461 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: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -395.088311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.088311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.088311 (E_RNA) where: Base-Base interactions energy: -267.140 where: short stacking energy: -110.688 Base-Backbone interact. energy: -0.188 local terms energy: -127.760525 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -27.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -148.275541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.275541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.275541 (E_RNA) where: Base-Base interactions energy: -61.178 where: short stacking energy: -32.451 Base-Backbone interact. energy: -0.393 local terms energy: -88.228898 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -18.701 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: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -137.216591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.216591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.216591 (E_RNA) where: Base-Base interactions energy: -47.217 where: short stacking energy: -44.470 Base-Backbone interact. energy: 0.316 local terms energy: -90.871616 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: 0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -116.512606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.512606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.512606 (E_RNA) where: Base-Base interactions energy: -51.614 where: short stacking energy: -49.947 Base-Backbone interact. energy: 1.867 local terms energy: -67.380864 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -9.702 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: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -547.243046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.243046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.243046 (E_RNA) where: Base-Base interactions energy: -386.016 where: short stacking energy: -153.519 Base-Backbone interact. energy: 0.920 local terms energy: -162.146886 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -46.728 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: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -545.639324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.639324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.639324 (E_RNA) where: Base-Base interactions energy: -388.638 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.001 local terms energy: -156.999897 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -49.418 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: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -547.596615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.596615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.596615 (E_RNA) where: Base-Base interactions energy: -389.507 where: short stacking energy: -150.874 Base-Backbone interact. energy: -0.093 local terms energy: -157.996526 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -45.945 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: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -540.330561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.330561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.330561 (E_RNA) where: Base-Base interactions energy: -375.983 where: short stacking energy: -144.425 Base-Backbone interact. energy: -0.003 local terms energy: -164.344592 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -458.666399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.666399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.666399 (E_RNA) where: Base-Base interactions energy: -316.576 where: short stacking energy: -123.748 Base-Backbone interact. energy: -2.727 local terms energy: -139.363693 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -34.140 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: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -441.852697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.852697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.852697 (E_RNA) where: Base-Base interactions energy: -312.449 where: short stacking energy: -120.916 Base-Backbone interact. energy: 1.320 local terms energy: -130.722867 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -34.155 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: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -389.247648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.247648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.247648 (E_RNA) where: Base-Base interactions energy: -264.668 where: short stacking energy: -117.117 Base-Backbone interact. energy: 0.942 local terms energy: -125.520970 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -144.435075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.435075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.435075 (E_RNA) where: Base-Base interactions energy: -50.228 where: short stacking energy: -36.602 Base-Backbone interact. energy: -1.471 local terms energy: -92.735844 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -3.057 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: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -143.402953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.402953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.402953 (E_RNA) where: Base-Base interactions energy: -59.128 where: short stacking energy: -27.432 Base-Backbone interact. energy: -1.001 local terms energy: -83.273611 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: 10.216 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: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -118.932976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.932976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.932976 (E_RNA) where: Base-Base interactions energy: -42.954 where: short stacking energy: -35.882 Base-Backbone interact. energy: -0.769 local terms energy: -75.210527 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: 6.069 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: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -547.286513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.286513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.286513 (E_RNA) where: Base-Base interactions energy: -383.379 where: short stacking energy: -150.830 Base-Backbone interact. energy: 0.361 local terms energy: -164.268204 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -548.525263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.525263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.525263 (E_RNA) where: Base-Base interactions energy: -386.471 where: short stacking energy: -151.171 Base-Backbone interact. energy: -0.011 local terms energy: -162.042640 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -49.425 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: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -540.732801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.732801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.732801 (E_RNA) where: Base-Base interactions energy: -386.935 where: short stacking energy: -157.231 Base-Backbone interact. energy: -0.004 local terms energy: -153.793256 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -49.616 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: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -535.611894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.611894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.611894 (E_RNA) where: Base-Base interactions energy: -385.037 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.064 local terms energy: -150.511391 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -449.774173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.774173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.774173 (E_RNA) where: Base-Base interactions energy: -317.487 where: short stacking energy: -119.132 Base-Backbone interact. energy: -1.573 local terms energy: -131.063694 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -394.779818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.779818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.779818 (E_RNA) where: Base-Base interactions energy: -258.794 where: short stacking energy: -108.600 Base-Backbone interact. energy: -0.183 local terms energy: -136.170289 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -370.145746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.145746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.145746 (E_RNA) where: Base-Base interactions energy: -250.433 where: short stacking energy: -90.746 Base-Backbone interact. energy: 1.500 local terms energy: -121.212831 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -169.600488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.600488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.600488 (E_RNA) where: Base-Base interactions energy: -73.877 where: short stacking energy: -56.686 Base-Backbone interact. energy: -0.597 local terms energy: -95.259537 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -1.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -134.942592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.942592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.942592 (E_RNA) where: Base-Base interactions energy: -46.144 where: short stacking energy: -34.692 Base-Backbone interact. energy: -0.149 local terms energy: -89.741335 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: 2.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -120.304155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.304155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.304155 (E_RNA) where: Base-Base interactions energy: -33.121 where: short stacking energy: -28.231 Base-Backbone interact. energy: 0.505 local terms energy: -87.688279 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: 3.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -546.597400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.597400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.597400 (E_RNA) where: Base-Base interactions energy: -381.506 where: short stacking energy: -146.338 Base-Backbone interact. energy: -0.019 local terms energy: -165.072120 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -46.907 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: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -537.024655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.024655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.024655 (E_RNA) where: Base-Base interactions energy: -378.171 where: short stacking energy: -149.111 Base-Backbone interact. energy: 0.463 local terms energy: -159.317388 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -538.045090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.045090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.045090 (E_RNA) where: Base-Base interactions energy: -379.512 where: short stacking energy: -149.321 Base-Backbone interact. energy: -0.026 local terms energy: -158.507315 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -48.276 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: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -528.750893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.750893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.750893 (E_RNA) where: Base-Base interactions energy: -379.404 where: short stacking energy: -153.054 Base-Backbone interact. energy: -0.015 local terms energy: -149.847077 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -431.924181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.924181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.924181 (E_RNA) where: Base-Base interactions energy: -294.033 where: short stacking energy: -124.933 Base-Backbone interact. energy: 0.164 local terms energy: -138.054543 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -381.478248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.478248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.478248 (E_RNA) where: Base-Base interactions energy: -250.206 where: short stacking energy: -108.891 Base-Backbone interact. energy: -0.355 local terms energy: -130.917580 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -29.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -334.792033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.792033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.792033 (E_RNA) where: Base-Base interactions energy: -226.251 where: short stacking energy: -90.079 Base-Backbone interact. energy: -0.282 local terms energy: -108.258522 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -17.249 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: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -142.352629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.352629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.352629 (E_RNA) where: Base-Base interactions energy: -61.580 where: short stacking energy: -42.753 Base-Backbone interact. energy: -0.609 local terms energy: -80.163027 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -2.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -128.894685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.894685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.894685 (E_RNA) where: Base-Base interactions energy: -40.524 where: short stacking energy: -37.261 Base-Backbone interact. energy: -0.017 local terms energy: -88.421530 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -5.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -121.848470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.848470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.848470 (E_RNA) where: Base-Base interactions energy: -39.284 where: short stacking energy: -35.286 Base-Backbone interact. energy: 1.089 local terms energy: -83.653279 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -2.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -566.248862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.248862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.248862 (E_RNA) where: Base-Base interactions energy: -391.298 where: short stacking energy: -155.447 Base-Backbone interact. energy: -0.006 local terms energy: -174.944247 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -47.974 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: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -551.152494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.152494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.152494 (E_RNA) where: Base-Base interactions energy: -387.760 where: short stacking energy: -146.181 Base-Backbone interact. energy: -0.003 local terms energy: -163.389919 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -47.593 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: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -536.126405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.126405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.126405 (E_RNA) where: Base-Base interactions energy: -381.115 where: short stacking energy: -153.043 Base-Backbone interact. energy: 0.553 local terms energy: -155.564921 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -46.441 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: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -528.844066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.844066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.844066 (E_RNA) where: Base-Base interactions energy: -380.731 where: short stacking energy: -144.250 Base-Backbone interact. energy: -0.260 local terms energy: -148.765990 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -437.955118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.955118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.955118 (E_RNA) where: Base-Base interactions energy: -310.413 where: short stacking energy: -112.562 Base-Backbone interact. energy: -0.763 local terms energy: -126.778648 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -29.191 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: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -389.523717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.523717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.523717 (E_RNA) where: Base-Base interactions energy: -261.750 where: short stacking energy: -108.546 Base-Backbone interact. energy: -0.355 local terms energy: -127.794036 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -29.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -347.021767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.021767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.021767 (E_RNA) where: Base-Base interactions energy: -234.199 where: short stacking energy: -97.845 Base-Backbone interact. energy: -0.069 local terms energy: -112.753587 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -27.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -156.577451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.577451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.577451 (E_RNA) where: Base-Base interactions energy: -49.312 where: short stacking energy: -37.073 Base-Backbone interact. energy: 1.943 local terms energy: -109.208227 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -9.710 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: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -131.448586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.448586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.448586 (E_RNA) where: Base-Base interactions energy: -41.766 where: short stacking energy: -40.349 Base-Backbone interact. energy: 3.128 local terms energy: -92.810819 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -1.498 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: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -128.401401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.401401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.401401 (E_RNA) where: Base-Base interactions energy: -50.697 where: short stacking energy: -33.501 Base-Backbone interact. energy: -0.333 local terms energy: -78.654515 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -1.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -564.470101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.470101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.470101 (E_RNA) where: Base-Base interactions energy: -392.270 where: short stacking energy: -155.768 Base-Backbone interact. energy: -0.098 local terms energy: -172.101563 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -49.624 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: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -541.494933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.494933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.494933 (E_RNA) where: Base-Base interactions energy: -393.692 where: short stacking energy: -152.815 Base-Backbone interact. energy: -0.002 local terms energy: -147.800444 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -46.426 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: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -528.828081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.828081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.828081 (E_RNA) where: Base-Base interactions energy: -385.101 where: short stacking energy: -153.122 Base-Backbone interact. energy: 0.542 local terms energy: -144.268965 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -529.514580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.514580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.514580 (E_RNA) where: Base-Base interactions energy: -378.725 where: short stacking energy: -148.830 Base-Backbone interact. energy: -0.003 local terms energy: -151.742262 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -437.081288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.081288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.081288 (E_RNA) where: Base-Base interactions energy: -314.104 where: short stacking energy: -116.501 Base-Backbone interact. energy: -0.122 local terms energy: -122.855121 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -35.907 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: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -388.952070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.952070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.952070 (E_RNA) where: Base-Base interactions energy: -264.841 where: short stacking energy: -102.779 Base-Backbone interact. energy: -0.457 local terms energy: -123.654841 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -30.222 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: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -372.221482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.221482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.221482 (E_RNA) where: Base-Base interactions energy: -269.043 where: short stacking energy: -104.764 Base-Backbone interact. energy: -1.390 local terms energy: -101.788585 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -26.951 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: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -140.684513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.684513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.684513 (E_RNA) where: Base-Base interactions energy: -55.437 where: short stacking energy: -43.137 Base-Backbone interact. energy: -0.482 local terms energy: -84.766151 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: 2.587 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: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -123.612003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.612003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.612003 (E_RNA) where: Base-Base interactions energy: -33.833 where: short stacking energy: -29.896 Base-Backbone interact. energy: -0.161 local terms energy: -90.420417 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: 4.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -134.496197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.496197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.496197 (E_RNA) where: Base-Base interactions energy: -58.747 where: short stacking energy: -48.446 Base-Backbone interact. energy: 2.413 local terms energy: -78.161840 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -0.639 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: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -555.205634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.205634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.205634 (E_RNA) where: Base-Base interactions energy: -391.811 where: short stacking energy: -155.106 Base-Backbone interact. energy: -0.264 local terms energy: -163.130788 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -48.585 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: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -548.386274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.386274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.386274 (E_RNA) where: Base-Base interactions energy: -390.031 where: short stacking energy: -155.717 Base-Backbone interact. energy: -0.085 local terms energy: -158.270522 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -537.227280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.227280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.227280 (E_RNA) where: Base-Base interactions energy: -388.213 where: short stacking energy: -149.713 Base-Backbone interact. energy: 0.344 local terms energy: -149.358888 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -522.794403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.794403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.794403 (E_RNA) where: Base-Base interactions energy: -365.678 where: short stacking energy: -147.040 Base-Backbone interact. energy: -0.292 local terms energy: -156.942586 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -437.914518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.914518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.914518 (E_RNA) where: Base-Base interactions energy: -307.967 where: short stacking energy: -110.592 Base-Backbone interact. energy: 0.847 local terms energy: -130.794444 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -30.647 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: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -431.052657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.052657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.052657 (E_RNA) where: Base-Base interactions energy: -289.636 where: short stacking energy: -130.178 Base-Backbone interact. energy: -0.296 local terms energy: -141.120989 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -37.483 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: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -361.096990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.096990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.096990 (E_RNA) where: Base-Base interactions energy: -233.605 where: short stacking energy: -100.718 Base-Backbone interact. energy: -0.601 local terms energy: -126.890676 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -159.062682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.062682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.062682 (E_RNA) where: Base-Base interactions energy: -72.261 where: short stacking energy: -48.070 Base-Backbone interact. energy: 0.086 local terms energy: -86.887679 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -2.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -133.331997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.331997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.331997 (E_RNA) where: Base-Base interactions energy: -63.749 where: short stacking energy: -24.265 Base-Backbone interact. energy: 0.592 local terms energy: -70.175679 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: 6.653 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: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -131.462508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.462508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.462508 (E_RNA) where: Base-Base interactions energy: -49.200 where: short stacking energy: -46.310 Base-Backbone interact. energy: -0.056 local terms energy: -82.206428 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -3.763 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: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -559.092677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.092677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.092677 (E_RNA) where: Base-Base interactions energy: -394.969 where: short stacking energy: -164.256 Base-Backbone interact. energy: 0.046 local terms energy: -164.170459 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -48.235 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: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -535.406759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.406759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.406759 (E_RNA) where: Base-Base interactions energy: -384.439 where: short stacking energy: -147.723 Base-Backbone interact. energy: -0.030 local terms energy: -150.937594 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -46.105 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: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -547.799249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.799249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.799249 (E_RNA) where: Base-Base interactions energy: -381.958 where: short stacking energy: -150.340 Base-Backbone interact. energy: -0.309 local terms energy: -166.240923 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -524.920813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.920813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.920813 (E_RNA) where: Base-Base interactions energy: -374.940 where: short stacking energy: -142.051 Base-Backbone interact. energy: 0.319 local terms energy: -150.300132 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -455.483147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.483147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.483147 (E_RNA) where: Base-Base interactions energy: -326.345 where: short stacking energy: -132.575 Base-Backbone interact. energy: 1.494 local terms energy: -130.632410 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -30.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -439.926112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.926112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.926112 (E_RNA) where: Base-Base interactions energy: -308.319 where: short stacking energy: -122.795 Base-Backbone interact. energy: -0.243 local terms energy: -131.728498 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -352.960739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.960739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.960739 (E_RNA) where: Base-Base interactions energy: -236.143 where: short stacking energy: -87.645 Base-Backbone interact. energy: -0.332 local terms energy: -116.485783 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -20.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -142.356133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.356133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.356133 (E_RNA) where: Base-Base interactions energy: -52.789 where: short stacking energy: -29.097 Base-Backbone interact. energy: 0.059 local terms energy: -89.625645 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: 1.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -134.217693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.217693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.217693 (E_RNA) where: Base-Base interactions energy: -54.230 where: short stacking energy: -40.111 Base-Backbone interact. energy: 0.093 local terms energy: -80.081025 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: 0.181 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: 76 Temperature: 1.350000 Total energy: -147.679442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.679442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.679442 (E_RNA) where: Base-Base interactions energy: -70.594 where: short stacking energy: -30.865 Base-Backbone interact. energy: -0.416 local terms energy: -76.668988 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: 1.541 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: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -561.610176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.610176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.610176 (E_RNA) where: Base-Base interactions energy: -396.909 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.043 local terms energy: -164.658080 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -555.805524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.805524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.805524 (E_RNA) where: Base-Base interactions energy: -394.324 where: short stacking energy: -156.342 Base-Backbone interact. energy: -0.003 local terms energy: -162.351551 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -531.511766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.511766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.511766 (E_RNA) where: Base-Base interactions energy: -387.313 where: short stacking energy: -149.422 Base-Backbone interact. energy: -0.004 local terms energy: -144.193968 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -44.729 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: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -525.796073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.796073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.796073 (E_RNA) where: Base-Base interactions energy: -362.610 where: short stacking energy: -141.551 Base-Backbone interact. energy: -0.220 local terms energy: -162.967052 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -47.978 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: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -440.838724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.838724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.838724 (E_RNA) where: Base-Base interactions energy: -315.089 where: short stacking energy: -120.361 Base-Backbone interact. energy: -1.121 local terms energy: -125.065866 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -446.430812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.430812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.430812 (E_RNA) where: Base-Base interactions energy: -312.316 where: short stacking energy: -123.058 Base-Backbone interact. energy: -0.218 local terms energy: -134.138278 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -343.461086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.461086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.461086 (E_RNA) where: Base-Base interactions energy: -222.915 where: short stacking energy: -88.622 Base-Backbone interact. energy: -0.591 local terms energy: -119.954467 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -21.481 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: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -144.542344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.542344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.542344 (E_RNA) where: Base-Base interactions energy: -58.995 where: short stacking energy: -45.604 Base-Backbone interact. energy: 1.500 local terms energy: -89.453078 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.407 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -129.702314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.702314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.702314 (E_RNA) where: Base-Base interactions energy: -39.985 where: short stacking energy: -37.219 Base-Backbone interact. energy: -0.411 local terms energy: -89.306389 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -2.648 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: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -145.750981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.750981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.750981 (E_RNA) where: Base-Base interactions energy: -77.549 where: short stacking energy: -30.047 Base-Backbone interact. energy: 0.621 local terms energy: -68.823014 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: 5.927 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: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -556.364815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.364815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.364815 (E_RNA) where: Base-Base interactions energy: -398.806 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.012 local terms energy: -157.850744 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -548.576401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.576401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.576401 (E_RNA) where: Base-Base interactions energy: -391.649 where: short stacking energy: -156.088 Base-Backbone interact. energy: -0.000 local terms energy: -156.926447 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -46.990 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: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -534.161762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.161762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.161762 (E_RNA) where: Base-Base interactions energy: -380.116 where: short stacking energy: -148.243 Base-Backbone interact. energy: -0.001 local terms energy: -154.044759 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -45.035 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: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -538.134047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.134047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.134047 (E_RNA) where: Base-Base interactions energy: -381.471 where: short stacking energy: -151.633 Base-Backbone interact. energy: -0.000 local terms energy: -157.559921 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -471.270750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.270750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.270750 (E_RNA) where: Base-Base interactions energy: -335.209 where: short stacking energy: -136.465 Base-Backbone interact. energy: -0.106 local terms energy: -135.955484 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -42.530 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: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -431.921829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.921829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.921829 (E_RNA) where: Base-Base interactions energy: -297.110 where: short stacking energy: -119.100 Base-Backbone interact. energy: -1.886 local terms energy: -132.926645 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -29.917 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: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -357.499497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.499497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.499497 (E_RNA) where: Base-Base interactions energy: -223.923 where: short stacking energy: -94.131 Base-Backbone interact. energy: -0.635 local terms energy: -132.940627 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -29.078 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: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -148.015331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.015331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.015331 (E_RNA) where: Base-Base interactions energy: -50.470 where: short stacking energy: -48.066 Base-Backbone interact. energy: -0.241 local terms energy: -98.430407 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -5.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -135.312163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.312163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.312163 (E_RNA) where: Base-Base interactions energy: -42.190 where: short stacking energy: -30.161 Base-Backbone interact. energy: -0.098 local terms energy: -93.024655 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -0.533 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: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -133.145072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.145072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.145072 (E_RNA) where: Base-Base interactions energy: -56.174 where: short stacking energy: -44.367 Base-Backbone interact. energy: -0.924 local terms energy: -76.046704 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: 2.942 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: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -555.489791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.489791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.489791 (E_RNA) where: Base-Base interactions energy: -394.151 where: short stacking energy: -157.413 Base-Backbone interact. energy: -0.003 local terms energy: -161.411909 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -556.215889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.215889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.215889 (E_RNA) where: Base-Base interactions energy: -394.346 where: short stacking energy: -155.624 Base-Backbone interact. energy: -0.002 local terms energy: -161.868325 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -49.967 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: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -538.186028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.186028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.186028 (E_RNA) where: Base-Base interactions energy: -379.391 where: short stacking energy: -146.960 Base-Backbone interact. energy: -0.001 local terms energy: -158.794373 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -491.940741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.940741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.940741 (E_RNA) where: Base-Base interactions energy: -347.868 where: short stacking energy: -138.335 Base-Backbone interact. energy: -0.171 local terms energy: -143.901239 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -514.992673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.992673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.992673 (E_RNA) where: Base-Base interactions energy: -369.851 where: short stacking energy: -142.592 Base-Backbone interact. energy: -0.012 local terms energy: -145.129877 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -46.150 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: 79 Temperature: 1.150000 Total energy: -436.948389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.948389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.948389 (E_RNA) where: Base-Base interactions energy: -305.762 where: short stacking energy: -118.043 Base-Backbone interact. energy: -0.543 local terms energy: -131.123861 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -366.008554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.008554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.008554 (E_RNA) where: Base-Base interactions energy: -236.519 where: short stacking energy: -100.140 Base-Backbone interact. energy: -0.482 local terms energy: -129.007871 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -145.948175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.948175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.948175 (E_RNA) where: Base-Base interactions energy: -56.615 where: short stacking energy: -48.324 Base-Backbone interact. energy: -0.562 local terms energy: -90.004210 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -3.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -130.348928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.348928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.348928 (E_RNA) where: Base-Base interactions energy: -51.067 where: short stacking energy: -41.473 Base-Backbone interact. energy: 3.019 local terms energy: -82.486079 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -140.268456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.268456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.268456 (E_RNA) where: Base-Base interactions energy: -57.874 where: short stacking energy: -50.367 Base-Backbone interact. energy: -0.157 local terms energy: -82.236909 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -7.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -555.382362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.382362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.382362 (E_RNA) where: Base-Base interactions energy: -388.053 where: short stacking energy: -153.209 Base-Backbone interact. energy: -0.775 local terms energy: -166.554047 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -553.492254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.492254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.492254 (E_RNA) where: Base-Base interactions energy: -394.968 where: short stacking energy: -157.254 Base-Backbone interact. energy: -0.248 local terms energy: -158.275690 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -50.396 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: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -527.311911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.311911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.311911 (E_RNA) where: Base-Base interactions energy: -381.720 where: short stacking energy: -145.201 Base-Backbone interact. energy: 2.058 local terms energy: -147.650343 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -44.709 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: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -493.314069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.314069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.314069 (E_RNA) where: Base-Base interactions energy: -345.709 where: short stacking energy: -132.330 Base-Backbone interact. energy: -0.476 local terms energy: -147.129272 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -39.972 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: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -530.442792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.442792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.442792 (E_RNA) where: Base-Base interactions energy: -375.313 where: short stacking energy: -142.157 Base-Backbone interact. energy: -0.325 local terms energy: -156.067071 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -44.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -430.416701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.416701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.416701 (E_RNA) where: Base-Base interactions energy: -295.276 where: short stacking energy: -115.748 Base-Backbone interact. energy: -0.932 local terms energy: -134.208889 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -32.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -345.965435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.965435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.965435 (E_RNA) where: Base-Base interactions energy: -235.325 where: short stacking energy: -88.100 Base-Backbone interact. energy: 0.917 local terms energy: -111.557710 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -130.159857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.159857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.159857 (E_RNA) where: Base-Base interactions energy: -52.857 where: short stacking energy: -23.920 Base-Backbone interact. energy: -4.356 local terms energy: -72.946920 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: 0.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -134.954541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.954541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.954541 (E_RNA) where: Base-Base interactions energy: -46.356 where: short stacking energy: -39.561 Base-Backbone interact. energy: -0.295 local terms energy: -88.302803 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -0.808 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: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -120.154754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.154754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.154754 (E_RNA) where: Base-Base interactions energy: -40.496 where: short stacking energy: -34.673 Base-Backbone interact. energy: 2.292 local terms energy: -81.950483 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: 1.402 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: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -558.057002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.057002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.057002 (E_RNA) where: Base-Base interactions energy: -396.484 where: short stacking energy: -154.828 Base-Backbone interact. energy: -0.001 local terms energy: -162.018241 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -535.890336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.890336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.890336 (E_RNA) where: Base-Base interactions energy: -390.027 where: short stacking energy: -152.031 Base-Backbone interact. energy: -0.113 local terms energy: -145.749910 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -43.616 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: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -544.696055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.696055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.696055 (E_RNA) where: Base-Base interactions energy: -382.735 where: short stacking energy: -151.983 Base-Backbone interact. energy: -0.015 local terms energy: -161.945370 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -49.315 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: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -532.695971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.695971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.695971 (E_RNA) where: Base-Base interactions energy: -379.419 where: short stacking energy: -147.220 Base-Backbone interact. energy: 0.000 local terms energy: -153.276942 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -47.407 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: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -491.203495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.203495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.203495 (E_RNA) where: Base-Base interactions energy: -344.753 where: short stacking energy: -130.890 Base-Backbone interact. energy: -0.671 local terms energy: -145.779643 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -42.675 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: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -431.966104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.966104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.966104 (E_RNA) where: Base-Base interactions energy: -302.073 where: short stacking energy: -109.132 Base-Backbone interact. energy: -0.923 local terms energy: -129.060088 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -355.827020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.827020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.827020 (E_RNA) where: Base-Base interactions energy: -225.204 where: short stacking energy: -95.210 Base-Backbone interact. energy: -0.139 local terms energy: -130.483892 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -28.604 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: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -151.053160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.053160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.053160 (E_RNA) where: Base-Base interactions energy: -55.191 where: short stacking energy: -38.463 Base-Backbone interact. energy: -1.148 local terms energy: -94.714301 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -11.098 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: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -130.696370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.696370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.696370 (E_RNA) where: Base-Base interactions energy: -45.307 where: short stacking energy: -44.104 Base-Backbone interact. energy: -0.495 local terms energy: -84.894394 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -116.664386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.664386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.664386 (E_RNA) where: Base-Base interactions energy: -45.984 where: short stacking energy: -27.083 Base-Backbone interact. energy: -0.669 local terms energy: -71.807114 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: 8.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -546.851966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.851966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.851966 (E_RNA) where: Base-Base interactions energy: -388.699 where: short stacking energy: -155.138 Base-Backbone interact. energy: -0.002 local terms energy: -158.150709 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -551.376075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.376075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.376075 (E_RNA) where: Base-Base interactions energy: -389.976 where: short stacking energy: -152.605 Base-Backbone interact. energy: -0.087 local terms energy: -161.313161 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -545.667243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.667243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.667243 (E_RNA) where: Base-Base interactions energy: -387.591 where: short stacking energy: -154.231 Base-Backbone interact. energy: -0.000 local terms energy: -158.075521 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -530.441358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.441358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.441358 (E_RNA) where: Base-Base interactions energy: -373.217 where: short stacking energy: -146.463 Base-Backbone interact. energy: 1.380 local terms energy: -158.604362 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -48.171 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: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -481.997724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.997724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.997724 (E_RNA) where: Base-Base interactions energy: -343.170 where: short stacking energy: -138.117 Base-Backbone interact. energy: -0.464 local terms energy: -138.363373 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -43.684 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: 82 Temperature: 1.150000 Total energy: -427.671206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.671206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.671206 (E_RNA) where: Base-Base interactions energy: -305.815 where: short stacking energy: -117.409 Base-Backbone interact. energy: 3.901 local terms energy: -126.614547 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -343.385728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.385728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.385728 (E_RNA) where: Base-Base interactions energy: -216.362 where: short stacking energy: -89.182 Base-Backbone interact. energy: -0.201 local terms energy: -126.822828 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -24.648 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: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -157.898744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.898744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.898744 (E_RNA) where: Base-Base interactions energy: -70.194 where: short stacking energy: -56.999 Base-Backbone interact. energy: -0.472 local terms energy: -87.232290 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -2.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -145.338725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.338725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.338725 (E_RNA) where: Base-Base interactions energy: -64.020 where: short stacking energy: -52.243 Base-Backbone interact. energy: 1.709 local terms energy: -83.027962 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -4.770 tors. eta vs tors. theta energy: -6.175 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: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -138.094688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.094688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.094688 (E_RNA) where: Base-Base interactions energy: -57.578 where: short stacking energy: -28.411 Base-Backbone interact. energy: -0.514 local terms energy: -80.443226 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -12.053 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: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -547.955994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.955994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.955994 (E_RNA) where: Base-Base interactions energy: -393.794 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.124 local terms energy: -154.307607 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -550.740116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.740116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.740116 (E_RNA) where: Base-Base interactions energy: -388.265 where: short stacking energy: -149.122 Base-Backbone interact. energy: -0.001 local terms energy: -162.473906 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -551.262127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.262127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.262127 (E_RNA) where: Base-Base interactions energy: -395.663 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.006 local terms energy: -155.592794 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -50.721 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: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -542.751684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.751684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.751684 (E_RNA) where: Base-Base interactions energy: -384.843 where: short stacking energy: -152.581 Base-Backbone interact. energy: -0.001 local terms energy: -158.373621 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -491.020271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.020271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.020271 (E_RNA) where: Base-Base interactions energy: -349.391 where: short stacking energy: -134.834 Base-Backbone interact. energy: 0.829 local terms energy: -142.457953 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -39.271 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: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -436.989102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.989102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.989102 (E_RNA) where: Base-Base interactions energy: -296.081 where: short stacking energy: -125.165 Base-Backbone interact. energy: -0.934 local terms energy: -139.974059 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -32.590 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: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -341.026537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.026537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.026537 (E_RNA) where: Base-Base interactions energy: -208.411 where: short stacking energy: -98.240 Base-Backbone interact. energy: -0.140 local terms energy: -132.694319 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -28.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -155.793105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.793105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.793105 (E_RNA) where: Base-Base interactions energy: -71.128 where: short stacking energy: -48.379 Base-Backbone interact. energy: -1.762 local terms energy: -82.903240 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -1.876 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: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -148.668428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.668428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.668428 (E_RNA) where: Base-Base interactions energy: -68.461 where: short stacking energy: -45.534 Base-Backbone interact. energy: -1.370 local terms energy: -78.919223 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -1.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -128.424669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.424669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.424669 (E_RNA) where: Base-Base interactions energy: -46.427 where: short stacking energy: -44.919 Base-Backbone interact. energy: -0.083 local terms energy: -82.378034 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -6.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -550.748178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.748178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.748178 (E_RNA) where: Base-Base interactions energy: -384.858 where: short stacking energy: -147.815 Base-Backbone interact. energy: -0.122 local terms energy: -165.767919 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -49.398 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: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -536.265651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.265651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.265651 (E_RNA) where: Base-Base interactions energy: -388.364 where: short stacking energy: -152.030 Base-Backbone interact. energy: -0.003 local terms energy: -147.899324 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -47.410 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: 84 Temperature: 1.000000 Total energy: -543.623955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.623955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.623955 (E_RNA) where: Base-Base interactions energy: -391.618 where: short stacking energy: -154.327 Base-Backbone interact. energy: -0.240 local terms energy: -152.878261 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -536.159236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.159236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.159236 (E_RNA) where: Base-Base interactions energy: -378.062 where: short stacking energy: -145.711 Base-Backbone interact. energy: -0.041 local terms energy: -158.815453 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -492.746719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.746719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.746719 (E_RNA) where: Base-Base interactions energy: -347.163 where: short stacking energy: -131.711 Base-Backbone interact. energy: -0.943 local terms energy: -144.640723 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -395.735763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.735763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.735763 (E_RNA) where: Base-Base interactions energy: -277.023 where: short stacking energy: -105.214 Base-Backbone interact. energy: -0.433 local terms energy: -118.308491 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -29.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -346.812535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.812535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.812535 (E_RNA) where: Base-Base interactions energy: -229.384 where: short stacking energy: -97.372 Base-Backbone interact. energy: -0.342 local terms energy: -117.086680 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -141.421812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.421812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.421812 (E_RNA) where: Base-Base interactions energy: -57.185 where: short stacking energy: -41.318 Base-Backbone interact. energy: -0.552 local terms energy: -83.684258 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: 4.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -138.901148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.901148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.901148 (E_RNA) where: Base-Base interactions energy: -54.097 where: short stacking energy: -30.751 Base-Backbone interact. energy: -0.583 local terms energy: -85.047703 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: 0.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -125.323183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.323183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.323183 (E_RNA) where: Base-Base interactions energy: -41.124 where: short stacking energy: -29.827 Base-Backbone interact. energy: -2.493 local terms energy: -81.705813 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -0.842 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: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -548.134931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.134931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.134931 (E_RNA) where: Base-Base interactions energy: -395.822 where: short stacking energy: -150.576 Base-Backbone interact. energy: -0.013 local terms energy: -154.396400 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -537.332735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.332735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.332735 (E_RNA) where: Base-Base interactions energy: -377.824 where: short stacking energy: -150.155 Base-Backbone interact. energy: -0.028 local terms energy: -159.480925 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -44.566 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: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -532.468711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.468711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.468711 (E_RNA) where: Base-Base interactions energy: -379.742 where: short stacking energy: -150.898 Base-Backbone interact. energy: -0.003 local terms energy: -154.332752 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -524.193772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.193772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.193772 (E_RNA) where: Base-Base interactions energy: -370.048 where: short stacking energy: -145.249 Base-Backbone interact. energy: -0.026 local terms energy: -154.120271 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -527.543145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.543145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.543145 (E_RNA) where: Base-Base interactions energy: -377.380 where: short stacking energy: -140.940 Base-Backbone interact. energy: -0.235 local terms energy: -149.927803 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -44.586 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: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -395.531936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.531936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.531936 (E_RNA) where: Base-Base interactions energy: -263.115 where: short stacking energy: -106.838 Base-Backbone interact. energy: -0.117 local terms energy: -132.299691 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -24.997 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: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -381.110556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.110556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.110556 (E_RNA) where: Base-Base interactions energy: -276.976 where: short stacking energy: -105.784 Base-Backbone interact. energy: -0.870 local terms energy: -105.304832 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -21.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -158.922400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.922400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.922400 (E_RNA) where: Base-Base interactions energy: -59.243 where: short stacking energy: -43.232 Base-Backbone interact. energy: -0.697 local terms energy: -98.981917 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -9.064 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: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -129.158488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.158488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.158488 (E_RNA) where: Base-Base interactions energy: -43.101 where: short stacking energy: -33.631 Base-Backbone interact. energy: 0.807 local terms energy: -86.864547 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -15.203 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: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -125.715296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.715296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.715296 (E_RNA) where: Base-Base interactions energy: -51.256 where: short stacking energy: -29.006 Base-Backbone interact. energy: 0.633 local terms energy: -75.092584 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -3.332 tors. eta vs tors. theta energy: 8.981 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: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -552.413244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.413244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.413244 (E_RNA) where: Base-Base interactions energy: -399.016 where: short stacking energy: -158.803 Base-Backbone interact. energy: -0.302 local terms energy: -153.096075 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -544.420222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.420222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.420222 (E_RNA) where: Base-Base interactions energy: -390.845 where: short stacking energy: -153.298 Base-Backbone interact. energy: -0.418 local terms energy: -153.172370 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -549.806878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.806878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.806878 (E_RNA) where: Base-Base interactions energy: -388.777 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.172 local terms energy: -161.913355 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -522.752361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.752361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.752361 (E_RNA) where: Base-Base interactions energy: -373.468 where: short stacking energy: -142.108 Base-Backbone interact. energy: -0.106 local terms energy: -149.177857 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -44.396 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: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -532.037798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.037798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.037798 (E_RNA) where: Base-Base interactions energy: -379.560 where: short stacking energy: -146.341 Base-Backbone interact. energy: -0.010 local terms energy: -153.029594 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -338.071344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.071344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.071344 (E_RNA) where: Base-Base interactions energy: -222.695 where: short stacking energy: -96.007 Base-Backbone interact. energy: 0.241 local terms energy: -115.617197 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -25.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -386.640537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.640537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.640537 (E_RNA) where: Base-Base interactions energy: -257.928 where: short stacking energy: -94.231 Base-Backbone interact. energy: 2.231 local terms energy: -130.943408 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -29.998 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: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -129.169115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.169115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.169115 (E_RNA) where: Base-Base interactions energy: -44.571 where: short stacking energy: -38.607 Base-Backbone interact. energy: -0.449 local terms energy: -86.172562 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: 3.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -129.250019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.250019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.250019 (E_RNA) where: Base-Base interactions energy: -38.768 where: short stacking energy: -32.904 Base-Backbone interact. energy: -0.311 local terms energy: -91.623080 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -1.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -125.130440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.130440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.130440 (E_RNA) where: Base-Base interactions energy: -41.617 where: short stacking energy: -28.483 Base-Backbone interact. energy: -0.631 local terms energy: -82.882111 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: 1.023 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: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -552.509470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.509470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.509470 (E_RNA) where: Base-Base interactions energy: -386.503 where: short stacking energy: -149.356 Base-Backbone interact. energy: 0.044 local terms energy: -166.050791 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -45.972 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: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -549.313003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.313003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.313003 (E_RNA) where: Base-Base interactions energy: -387.198 where: short stacking energy: -153.751 Base-Backbone interact. energy: -0.001 local terms energy: -162.113950 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -48.727 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: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -537.678428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.678428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.678428 (E_RNA) where: Base-Base interactions energy: -390.578 where: short stacking energy: -157.170 Base-Backbone interact. energy: -0.003 local terms energy: -147.439776 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -535.080489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.080489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.080489 (E_RNA) where: Base-Base interactions energy: -383.649 where: short stacking energy: -145.905 Base-Backbone interact. energy: -0.167 local terms energy: -151.265000 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -510.923442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.923442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.923442 (E_RNA) where: Base-Base interactions energy: -365.790 where: short stacking energy: -144.187 Base-Backbone interact. energy: -0.174 local terms energy: -145.383470 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -443.910565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.910565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.910565 (E_RNA) where: Base-Base interactions energy: -309.836 where: short stacking energy: -122.852 Base-Backbone interact. energy: -0.522 local terms energy: -133.552949 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -337.122982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.122982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.122982 (E_RNA) where: Base-Base interactions energy: -214.999 where: short stacking energy: -98.926 Base-Backbone interact. energy: 0.034 local terms energy: -122.157957 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -24.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -151.798526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.798526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.798526 (E_RNA) where: Base-Base interactions energy: -55.078 where: short stacking energy: -53.741 Base-Backbone interact. energy: -0.421 local terms energy: -96.299471 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -14.976 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: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -138.128513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.128513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.128513 (E_RNA) where: Base-Base interactions energy: -47.585 where: short stacking energy: -42.059 Base-Backbone interact. energy: -0.758 local terms energy: -89.785504 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -5.683 tors. eta vs tors. theta energy: -3.298 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: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -123.202426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.202426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.202426 (E_RNA) where: Base-Base interactions energy: -31.766 where: short stacking energy: -27.168 Base-Backbone interact. energy: -0.474 local terms energy: -90.961978 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: 4.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -557.782406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.782406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.782406 (E_RNA) where: Base-Base interactions energy: -386.001 where: short stacking energy: -148.407 Base-Backbone interact. energy: -0.041 local terms energy: -172.420589 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -561.034696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.034696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.034696 (E_RNA) where: Base-Base interactions energy: -393.809 where: short stacking energy: -163.804 Base-Backbone interact. energy: -0.412 local terms energy: -166.813510 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -537.681541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.681541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.681541 (E_RNA) where: Base-Base interactions energy: -381.383 where: short stacking energy: -142.341 Base-Backbone interact. energy: -0.266 local terms energy: -156.033189 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -44.322 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: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -535.090699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.090699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.090699 (E_RNA) where: Base-Base interactions energy: -387.010 where: short stacking energy: -153.618 Base-Backbone interact. energy: -0.284 local terms energy: -147.796246 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -47.918 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: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -503.739195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.739195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.739195 (E_RNA) where: Base-Base interactions energy: -366.744 where: short stacking energy: -136.851 Base-Backbone interact. energy: -0.099 local terms energy: -137.636564 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -419.536276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.536276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.536276 (E_RNA) where: Base-Base interactions energy: -304.178 where: short stacking energy: -116.280 Base-Backbone interact. energy: 2.330 local terms energy: -117.688532 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -27.786 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: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -339.956671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.956671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.956671 (E_RNA) where: Base-Base interactions energy: -220.453 where: short stacking energy: -86.817 Base-Backbone interact. energy: 0.153 local terms energy: -119.656680 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -21.340 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: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -140.219908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.219908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.219908 (E_RNA) where: Base-Base interactions energy: -53.171 where: short stacking energy: -35.713 Base-Backbone interact. energy: -0.491 local terms energy: -86.557283 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -4.176 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: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -154.946610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.946610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.946610 (E_RNA) where: Base-Base interactions energy: -63.509 where: short stacking energy: -47.951 Base-Backbone interact. energy: -0.865 local terms energy: -90.571882 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -3.211 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: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -138.379397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.379397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.379397 (E_RNA) where: Base-Base interactions energy: -40.451 where: short stacking energy: -36.802 Base-Backbone interact. energy: -0.275 local terms energy: -98.482518 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -3.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -551.144044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.144044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.144044 (E_RNA) where: Base-Base interactions energy: -386.688 where: short stacking energy: -155.847 Base-Backbone interact. energy: -0.003 local terms energy: -164.452910 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -548.378787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.378787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.378787 (E_RNA) where: Base-Base interactions energy: -389.335 where: short stacking energy: -157.129 Base-Backbone interact. energy: -0.019 local terms energy: -159.024530 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -47.918 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: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -543.392724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.392724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.392724 (E_RNA) where: Base-Base interactions energy: -381.406 where: short stacking energy: -152.367 Base-Backbone interact. energy: -0.001 local terms energy: -162.154922 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -543.487638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.487638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.487638 (E_RNA) where: Base-Base interactions energy: -380.885 where: short stacking energy: -157.064 Base-Backbone interact. energy: -0.000 local terms energy: -162.603013 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -48.586 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: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -508.688992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.688992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.688992 (E_RNA) where: Base-Base interactions energy: -370.265 where: short stacking energy: -138.036 Base-Backbone interact. energy: -0.037 local terms energy: -138.387670 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -42.301 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: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -435.662004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.662004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.662004 (E_RNA) where: Base-Base interactions energy: -317.499 where: short stacking energy: -114.316 Base-Backbone interact. energy: -0.403 local terms energy: -117.759328 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -29.555 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: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -350.511198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.511198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.511198 (E_RNA) where: Base-Base interactions energy: -224.358 where: short stacking energy: -98.904 Base-Backbone interact. energy: -0.474 local terms energy: -125.679339 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -25.035 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: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -145.119144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.119144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.119144 (E_RNA) where: Base-Base interactions energy: -57.335 where: short stacking energy: -47.185 Base-Backbone interact. energy: -1.656 local terms energy: -86.128576 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -149.101148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.101148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.101148 (E_RNA) where: Base-Base interactions energy: -62.509 where: short stacking energy: -61.206 Base-Backbone interact. energy: 0.036 local terms energy: -87.011224 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -7.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -122.905981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.905981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.905981 (E_RNA) where: Base-Base interactions energy: -52.823 where: short stacking energy: -35.818 Base-Backbone interact. energy: -0.268 local terms energy: -69.814192 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: 8.301 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: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -554.610007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.610007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.610007 (E_RNA) where: Base-Base interactions energy: -391.625 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.009 local terms energy: -162.976251 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -49.900 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: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -545.872741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.872741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.872741 (E_RNA) where: Base-Base interactions energy: -381.054 where: short stacking energy: -154.302 Base-Backbone interact. energy: -0.044 local terms energy: -164.775118 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -47.723 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: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -546.127197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.127197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.127197 (E_RNA) where: Base-Base interactions energy: -380.707 where: short stacking energy: -149.406 Base-Backbone interact. energy: -0.575 local terms energy: -164.845420 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -46.578 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: 90 Temperature: 1.050000 Total energy: -543.231895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.231895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.231895 (E_RNA) where: Base-Base interactions energy: -388.289 where: short stacking energy: -151.655 Base-Backbone interact. energy: -0.001 local terms energy: -157.039022 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -526.406493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.406493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.406493 (E_RNA) where: Base-Base interactions energy: -371.548 where: short stacking energy: -148.233 Base-Backbone interact. energy: -0.002 local terms energy: -156.073262 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -426.055335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.055335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.055335 (E_RNA) where: Base-Base interactions energy: -297.131 where: short stacking energy: -115.433 Base-Backbone interact. energy: -0.758 local terms energy: -131.248071 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -349.966901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.966901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.966901 (E_RNA) where: Base-Base interactions energy: -243.318 where: short stacking energy: -98.375 Base-Backbone interact. energy: -0.312 local terms energy: -106.337062 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -16.703 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: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -176.756910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.756910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.756910 (E_RNA) where: Base-Base interactions energy: -96.578 where: short stacking energy: -53.210 Base-Backbone interact. energy: 0.020 local terms energy: -80.198607 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -3.570 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: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -131.053823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.053823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.053823 (E_RNA) where: Base-Base interactions energy: -51.872 where: short stacking energy: -36.619 Base-Backbone interact. energy: -1.068 local terms energy: -78.113904 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -2.385 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: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -130.767144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.767144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.767144 (E_RNA) where: Base-Base interactions energy: -29.451 where: short stacking energy: -26.512 Base-Backbone interact. energy: -0.815 local terms energy: -100.501714 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -5.192 Dist. restrs. and SS energy: 0.000 (S_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: 91 Temperature: 0.900000 Total energy: -558.040466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.040466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.040466 (E_RNA) where: Base-Base interactions energy: -396.584 where: short stacking energy: -158.528 Base-Backbone interact. energy: -0.001 local terms energy: -161.455915 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -542.661808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.661808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.661808 (E_RNA) where: Base-Base interactions energy: -389.127 where: short stacking energy: -150.765 Base-Backbone interact. energy: -0.091 local terms energy: -153.443822 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -551.877196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.877196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.877196 (E_RNA) where: Base-Base interactions energy: -387.535 where: short stacking energy: -156.027 Base-Backbone interact. energy: -0.011 local terms energy: -164.331480 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -527.196452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.196452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.196452 (E_RNA) where: Base-Base interactions energy: -374.276 where: short stacking energy: -145.532 Base-Backbone interact. energy: -0.575 local terms energy: -153.208018 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -519.081014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.081014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.081014 (E_RNA) where: Base-Base interactions energy: -369.702 where: short stacking energy: -147.000 Base-Backbone interact. energy: -0.017 local terms energy: -150.287454 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -425.655945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.655945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.655945 (E_RNA) where: Base-Base interactions energy: -299.868 where: short stacking energy: -113.401 Base-Backbone interact. energy: 2.494 local terms energy: -128.281594 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -33.335 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: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -363.191837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.191837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.191837 (E_RNA) where: Base-Base interactions energy: -243.715 where: short stacking energy: -97.769 Base-Backbone interact. energy: -1.422 local terms energy: -118.054205 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -20.395 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: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -139.494675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.494675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.494675 (E_RNA) where: Base-Base interactions energy: -51.266 where: short stacking energy: -36.886 Base-Backbone interact. energy: 1.150 local terms energy: -91.008132 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: 8.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -136.347884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.347884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.347884 (E_RNA) where: Base-Base interactions energy: -46.941 where: short stacking energy: -38.346 Base-Backbone interact. energy: 0.162 local terms energy: -89.569023 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -4.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -116.623134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.623134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.623134 (E_RNA) where: Base-Base interactions energy: -33.378 where: short stacking energy: -33.021 Base-Backbone interact. energy: 0.733 local terms energy: -83.978368 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -0.708 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: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -556.297874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.297874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.297874 (E_RNA) where: Base-Base interactions energy: -397.230 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.416 local terms energy: -158.651899 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -47.451 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: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -546.413833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.413833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.413833 (E_RNA) where: Base-Base interactions energy: -394.101 where: short stacking energy: -153.341 Base-Backbone interact. energy: -0.042 local terms energy: -152.506697 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -551.030158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.030158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.030158 (E_RNA) where: Base-Base interactions energy: -387.696 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.004 local terms energy: -163.734190 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -541.308829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.308829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.308829 (E_RNA) where: Base-Base interactions energy: -393.135 where: short stacking energy: -158.649 Base-Backbone interact. energy: -0.295 local terms energy: -147.878534 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -531.138590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.138590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.138590 (E_RNA) where: Base-Base interactions energy: -380.417 where: short stacking energy: -150.350 Base-Backbone interact. energy: -0.003 local terms energy: -150.718552 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -411.858121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.858121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.858121 (E_RNA) where: Base-Base interactions energy: -285.664 where: short stacking energy: -112.858 Base-Backbone interact. energy: -0.819 local terms energy: -126.491063 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -348.576864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.576864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.576864 (E_RNA) where: Base-Base interactions energy: -234.085 where: short stacking energy: -97.497 Base-Backbone interact. energy: -0.146 local terms energy: -114.345858 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -28.755 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: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -141.418626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.418626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.418626 (E_RNA) where: Base-Base interactions energy: -53.551 where: short stacking energy: -45.920 Base-Backbone interact. energy: -0.448 local terms energy: -87.554712 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: 4.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -136.808269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.808269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.808269 (E_RNA) where: Base-Base interactions energy: -42.285 where: short stacking energy: -31.476 Base-Backbone interact. energy: -0.696 local terms energy: -93.827205 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: 3.811 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: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -125.498318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.498318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.498318 (E_RNA) where: Base-Base interactions energy: -40.094 where: short stacking energy: -30.548 Base-Backbone interact. energy: -0.415 local terms energy: -86.863574 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: 4.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.875 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -551.065653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.065653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.065653 (E_RNA) where: Base-Base interactions energy: -395.910 where: short stacking energy: -157.329 Base-Backbone interact. energy: -0.002 local terms energy: -155.816705 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -539.992467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.992467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.992467 (E_RNA) where: Base-Base interactions energy: -388.766 where: short stacking energy: -152.648 Base-Backbone interact. energy: -0.576 local terms energy: -150.650414 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -42.096 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: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -534.113540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.113540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.113540 (E_RNA) where: Base-Base interactions energy: -389.462 where: short stacking energy: -154.191 Base-Backbone interact. energy: -0.014 local terms energy: -145.053847 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -533.145541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.145541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.145541 (E_RNA) where: Base-Base interactions energy: -384.773 where: short stacking energy: -151.127 Base-Backbone interact. energy: 0.714 local terms energy: -149.086580 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -44.641 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: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -531.242751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.242751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.242751 (E_RNA) where: Base-Base interactions energy: -382.005 where: short stacking energy: -152.521 Base-Backbone interact. energy: -0.200 local terms energy: -149.114549 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -412.977093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.977093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.977093 (E_RNA) where: Base-Base interactions energy: -293.668 where: short stacking energy: -109.093 Base-Backbone interact. energy: -0.946 local terms energy: -120.038733 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -350.565755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.565755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.565755 (E_RNA) where: Base-Base interactions energy: -242.412 where: short stacking energy: -100.616 Base-Backbone interact. energy: -0.157 local terms energy: -108.546894 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -25.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -151.477533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.477533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.477533 (E_RNA) where: Base-Base interactions energy: -47.527 where: short stacking energy: -38.037 Base-Backbone interact. energy: -1.018 local terms energy: -102.932287 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -10.368 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: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -126.944093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.944093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.944093 (E_RNA) where: Base-Base interactions energy: -42.095 where: short stacking energy: -29.975 Base-Backbone interact. energy: -0.466 local terms energy: -84.383056 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: 2.518 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: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -125.616625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.616625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.616625 (E_RNA) where: Base-Base interactions energy: -36.827 where: short stacking energy: -26.755 Base-Backbone interact. energy: -0.724 local terms energy: -88.065740 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: 2.442 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: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -559.438263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.438263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.438263 (E_RNA) where: Base-Base interactions energy: -389.715 where: short stacking energy: -155.484 Base-Backbone interact. energy: -0.125 local terms energy: -169.878300 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -540.591583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.591583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.591583 (E_RNA) where: Base-Base interactions energy: -383.759 where: short stacking energy: -147.058 Base-Backbone interact. energy: -0.001 local terms energy: -156.977794 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -536.851990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.851990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.851990 (E_RNA) where: Base-Base interactions energy: -391.292 where: short stacking energy: -145.704 Base-Backbone interact. energy: -0.191 local terms energy: -145.515672 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -526.339583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.339583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.339583 (E_RNA) where: Base-Base interactions energy: -371.252 where: short stacking energy: -151.870 Base-Backbone interact. energy: 0.562 local terms energy: -155.649693 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -49.338 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: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -517.991160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.991160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.991160 (E_RNA) where: Base-Base interactions energy: -374.517 where: short stacking energy: -146.619 Base-Backbone interact. energy: 0.036 local terms energy: -143.667856 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -406.867139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.867139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.867139 (E_RNA) where: Base-Base interactions energy: -268.502 where: short stacking energy: -118.035 Base-Backbone interact. energy: 0.676 local terms energy: -139.504043 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -374.264794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.264794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.264794 (E_RNA) where: Base-Base interactions energy: -250.192 where: short stacking energy: -102.954 Base-Backbone interact. energy: -1.321 local terms energy: -122.751899 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -30.738 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: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -152.250817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.250817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.250817 (E_RNA) where: Base-Base interactions energy: -65.675 where: short stacking energy: -41.790 Base-Backbone interact. energy: -2.037 local terms energy: -85.163231 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -0.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -124.380502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.380502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.380502 (E_RNA) where: Base-Base interactions energy: -47.249 where: short stacking energy: -35.139 Base-Backbone interact. energy: 1.497 local terms energy: -78.628135 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -1.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -172.753257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.753257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.753257 (E_RNA) where: Base-Base interactions energy: -88.504 where: short stacking energy: -52.214 Base-Backbone interact. energy: -0.508 local terms energy: -83.740620 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -10.620 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -10.879 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: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -553.737197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.737197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.737197 (E_RNA) where: Base-Base interactions energy: -388.287 where: short stacking energy: -151.655 Base-Backbone interact. energy: -1.058 local terms energy: -164.392996 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -548.578164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.578164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.578164 (E_RNA) where: Base-Base interactions energy: -391.385 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.282 local terms energy: -156.911356 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -534.027342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.027342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.027342 (E_RNA) where: Base-Base interactions energy: -378.787 where: short stacking energy: -147.728 Base-Backbone interact. energy: -0.123 local terms energy: -155.117033 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -47.399 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: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -526.228192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.228192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.228192 (E_RNA) where: Base-Base interactions energy: -374.480 where: short stacking energy: -149.783 Base-Backbone interact. energy: -0.815 local terms energy: -150.932659 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -524.447671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.447671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.447671 (E_RNA) where: Base-Base interactions energy: -374.682 where: short stacking energy: -148.991 Base-Backbone interact. energy: -0.080 local terms energy: -149.685684 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -45.195 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: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -378.914342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.914342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.914342 (E_RNA) where: Base-Base interactions energy: -247.358 where: short stacking energy: -93.924 Base-Backbone interact. energy: 0.940 local terms energy: -132.496348 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -22.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -404.663859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.663859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.663859 (E_RNA) where: Base-Base interactions energy: -274.295 where: short stacking energy: -110.983 Base-Backbone interact. energy: -1.947 local terms energy: -128.421853 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -28.441 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: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -166.725535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.725535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.725535 (E_RNA) where: Base-Base interactions energy: -66.148 where: short stacking energy: -51.767 Base-Backbone interact. energy: -1.093 local terms energy: -99.484639 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -7.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -135.426725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.426725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.426725 (E_RNA) where: Base-Base interactions energy: -52.808 where: short stacking energy: -45.133 Base-Backbone interact. energy: -0.418 local terms energy: -82.200889 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -3.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -178.588945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.588945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.588945 (E_RNA) where: Base-Base interactions energy: -92.936 where: short stacking energy: -39.057 Base-Backbone interact. energy: -0.401 local terms energy: -85.252101 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -1.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -552.558846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.558846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.558846 (E_RNA) where: Base-Base interactions energy: -392.229 where: short stacking energy: -153.568 Base-Backbone interact. energy: -0.029 local terms energy: -160.300544 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -49.394 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: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -555.701552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.701552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.701552 (E_RNA) where: Base-Base interactions energy: -390.014 where: short stacking energy: -158.110 Base-Backbone interact. energy: -0.001 local terms energy: -169.320935 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.634 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -549.352904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.352904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.352904 (E_RNA) where: Base-Base interactions energy: -397.423 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.002 local terms energy: -151.927753 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -49.211 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: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -526.559500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.559500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.559500 (E_RNA) where: Base-Base interactions energy: -381.831 where: short stacking energy: -151.316 Base-Backbone interact. energy: -0.011 local terms energy: -144.716769 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -44.846 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: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -521.702879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.702879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.702879 (E_RNA) where: Base-Base interactions energy: -371.656 where: short stacking energy: -149.769 Base-Backbone interact. energy: -0.046 local terms energy: -150.001436 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -46.703 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: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -394.064583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.064583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.064583 (E_RNA) where: Base-Base interactions energy: -269.314 where: short stacking energy: -107.350 Base-Backbone interact. energy: -0.256 local terms energy: -124.494152 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -27.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -428.239906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.239906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.239906 (E_RNA) where: Base-Base interactions energy: -302.226 where: short stacking energy: -114.526 Base-Backbone interact. energy: 0.437 local terms energy: -126.451097 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -29.372 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: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -162.593612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.593612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.593612 (E_RNA) where: Base-Base interactions energy: -85.851 where: short stacking energy: -44.597 Base-Backbone interact. energy: 0.679 local terms energy: -77.421949 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: 1.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -160.950626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.950626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.950626 (E_RNA) where: Base-Base interactions energy: -79.251 where: short stacking energy: -55.702 Base-Backbone interact. energy: -0.676 local terms energy: -81.023413 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -3.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -132.201297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.201297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.201297 (E_RNA) where: Base-Base interactions energy: -49.693 where: short stacking energy: -39.993 Base-Backbone interact. energy: -0.659 local terms energy: -81.849797 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -0.790 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: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -562.517750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.517750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.517750 (E_RNA) where: Base-Base interactions energy: -394.589 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.001 local terms energy: -167.926966 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -541.529291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.529291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.529291 (E_RNA) where: Base-Base interactions energy: -382.961 where: short stacking energy: -148.274 Base-Backbone interact. energy: -0.008 local terms energy: -158.560582 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -44.951 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: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -539.318616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.318616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.318616 (E_RNA) where: Base-Base interactions energy: -382.285 where: short stacking energy: -147.727 Base-Backbone interact. energy: -0.154 local terms energy: -158.106582 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -528.573122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.573122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.573122 (E_RNA) where: Base-Base interactions energy: -374.276 where: short stacking energy: -142.207 Base-Backbone interact. energy: -0.028 local terms energy: -154.921344 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -521.902285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.902285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.902285 (E_RNA) where: Base-Base interactions energy: -374.352 where: short stacking energy: -150.502 Base-Backbone interact. energy: -0.858 local terms energy: -146.691910 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -43.964 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: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -416.364204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.364204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.364204 (E_RNA) where: Base-Base interactions energy: -290.489 where: short stacking energy: -121.793 Base-Backbone interact. energy: -0.103 local terms energy: -126.284101 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -386.279857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.279857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.279857 (E_RNA) where: Base-Base interactions energy: -281.056 where: short stacking energy: -96.784 Base-Backbone interact. energy: -1.027 local terms energy: -104.740820 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -181.879179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.879179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.879179 (E_RNA) where: Base-Base interactions energy: -83.058 where: short stacking energy: -42.554 Base-Backbone interact. energy: -1.387 local terms energy: -97.927242 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: 0.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -137.931447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.931447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.931447 (E_RNA) where: Base-Base interactions energy: -58.966 where: short stacking energy: -39.761 Base-Backbone interact. energy: 0.996 local terms energy: -79.960699 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: 6.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -130.103654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.103654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.103654 (E_RNA) where: Base-Base interactions energy: -42.028 where: short stacking energy: -31.659 Base-Backbone interact. energy: -0.803 local terms energy: -88.396311 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: 3.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -549.446828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.446828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.446828 (E_RNA) where: Base-Base interactions energy: -389.009 where: short stacking energy: -156.809 Base-Backbone interact. energy: -0.000 local terms energy: -160.512865 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -543.946696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.946696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.946696 (E_RNA) where: Base-Base interactions energy: -385.239 where: short stacking energy: -157.646 Base-Backbone interact. energy: -0.002 local terms energy: -158.705111 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -49.093 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: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -534.590145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.590145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.590145 (E_RNA) where: Base-Base interactions energy: -388.908 where: short stacking energy: -152.567 Base-Backbone interact. energy: -0.002 local terms energy: -145.866943 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -530.438541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.438541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.438541 (E_RNA) where: Base-Base interactions energy: -375.419 where: short stacking energy: -149.328 Base-Backbone interact. energy: -0.577 local terms energy: -154.442378 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -455.298950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.298950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.298950 (E_RNA) where: Base-Base interactions energy: -325.977 where: short stacking energy: -129.804 Base-Backbone interact. energy: -0.043 local terms energy: -129.278619 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -34.620 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: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -504.861252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.861252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.861252 (E_RNA) where: Base-Base interactions energy: -366.725 where: short stacking energy: -148.817 Base-Backbone interact. energy: -0.002 local terms energy: -140.073273 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -384.387807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.387807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.387807 (E_RNA) where: Base-Base interactions energy: -266.735 where: short stacking energy: -99.342 Base-Backbone interact. energy: -0.593 local terms energy: -117.933470 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -186.836414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.836414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.836414 (E_RNA) where: Base-Base interactions energy: -99.137 where: short stacking energy: -57.384 Base-Backbone interact. energy: -0.299 local terms energy: -87.400668 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -5.731 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: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -125.490371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.490371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.490371 (E_RNA) where: Base-Base interactions energy: -50.269 where: short stacking energy: -35.529 Base-Backbone interact. energy: -0.311 local terms energy: -74.909913 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: 4.115 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: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -126.375223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.375223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.375223 (E_RNA) where: Base-Base interactions energy: -50.322 where: short stacking energy: -31.327 Base-Backbone interact. energy: -0.655 local terms energy: -75.397545 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: 3.926 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: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -549.484311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.484311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.484311 (E_RNA) where: Base-Base interactions energy: -386.676 where: short stacking energy: -150.711 Base-Backbone interact. energy: -0.009 local terms energy: -162.799084 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -552.448601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.448601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.448601 (E_RNA) where: Base-Base interactions energy: -394.620 where: short stacking energy: -157.079 Base-Backbone interact. energy: -0.044 local terms energy: -157.784827 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -45.151 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: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -551.206902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.206902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.206902 (E_RNA) where: Base-Base interactions energy: -388.287 where: short stacking energy: -154.999 Base-Backbone interact. energy: -0.011 local terms energy: -162.909287 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -46.580 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: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -468.649467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.649467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.649467 (E_RNA) where: Base-Base interactions energy: -327.700 where: short stacking energy: -126.683 Base-Backbone interact. energy: -0.179 local terms energy: -140.770935 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -529.733312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.733312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.733312 (E_RNA) where: Base-Base interactions energy: -375.228 where: short stacking energy: -151.488 Base-Backbone interact. energy: -0.000 local terms energy: -154.505263 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -45.784 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: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -526.096695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.096695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.096695 (E_RNA) where: Base-Base interactions energy: -379.048 where: short stacking energy: -147.889 Base-Backbone interact. energy: -0.062 local terms energy: -146.986429 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -420.269081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.269081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.269081 (E_RNA) where: Base-Base interactions energy: -292.919 where: short stacking energy: -109.896 Base-Backbone interact. energy: -0.662 local terms energy: -126.687682 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -27.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -138.986398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.986398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.986398 (E_RNA) where: Base-Base interactions energy: -46.026 where: short stacking energy: -36.218 Base-Backbone interact. energy: -0.590 local terms energy: -92.370063 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: 3.036 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: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -139.779251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.779251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.779251 (E_RNA) where: Base-Base interactions energy: -50.931 where: short stacking energy: -34.070 Base-Backbone interact. energy: 0.433 local terms energy: -89.281426 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -2.806 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: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -125.394458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.394458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.394458 (E_RNA) where: Base-Base interactions energy: -61.779 where: short stacking energy: -32.056 Base-Backbone interact. energy: -1.784 local terms energy: -61.831796 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: 14.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -549.992460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.992460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.992460 (E_RNA) where: Base-Base interactions energy: -395.083 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.055 local terms energy: -156.375748 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -551.069972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.069972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.069972 (E_RNA) where: Base-Base interactions energy: -394.192 where: short stacking energy: -153.662 Base-Backbone interact. energy: -0.004 local terms energy: -157.167263 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -530.075870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.075870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.075870 (E_RNA) where: Base-Base interactions energy: -384.736 where: short stacking energy: -152.843 Base-Backbone interact. energy: -0.253 local terms energy: -145.228121 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -474.530717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.530717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.530717 (E_RNA) where: Base-Base interactions energy: -326.889 where: short stacking energy: -129.110 Base-Backbone interact. energy: -0.004 local terms energy: -147.638348 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -37.887 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: 100 Temperature: 1.100000 Total energy: -536.795368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.795368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.795368 (E_RNA) where: Base-Base interactions energy: -379.890 where: short stacking energy: -148.929 Base-Backbone interact. energy: -0.505 local terms energy: -156.400878 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -47.453 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: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -532.446971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.446971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.446971 (E_RNA) where: Base-Base interactions energy: -378.255 where: short stacking energy: -143.355 Base-Backbone interact. energy: -0.635 local terms energy: -154.192157 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -434.310439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.310439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.310439 (E_RNA) where: Base-Base interactions energy: -313.207 where: short stacking energy: -114.183 Base-Backbone interact. energy: -0.582 local terms energy: -120.521546 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -129.820380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.820380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.820380 (E_RNA) where: Base-Base interactions energy: -33.332 where: short stacking energy: -28.617 Base-Backbone interact. energy: 0.199 local terms energy: -96.687335 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: 1.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -151.729471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.729471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.729471 (E_RNA) where: Base-Base interactions energy: -59.236 where: short stacking energy: -44.542 Base-Backbone interact. energy: -0.401 local terms energy: -92.495101 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -129.468991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.468991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.468991 (E_RNA) where: Base-Base interactions energy: -47.731 where: short stacking energy: -41.020 Base-Backbone interact. energy: 3.905 local terms energy: -85.643306 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -13.111 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: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -555.162403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.162403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.162403 (E_RNA) where: Base-Base interactions energy: -391.089 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.001 local terms energy: -164.709940 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -546.180685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.180685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.180685 (E_RNA) where: Base-Base interactions energy: -386.262 where: short stacking energy: -156.977 Base-Backbone interact. energy: -0.125 local terms energy: -160.541380 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -540.686282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.686282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.686282 (E_RNA) where: Base-Base interactions energy: -383.961 where: short stacking energy: -150.356 Base-Backbone interact. energy: -0.415 local terms energy: -156.309628 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -536.152971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.152971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.152971 (E_RNA) where: Base-Base interactions energy: -382.932 where: short stacking energy: -152.944 Base-Backbone interact. energy: -0.002 local terms energy: -153.219532 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -47.238 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: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -498.923632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.923632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.923632 (E_RNA) where: Base-Base interactions energy: -354.735 where: short stacking energy: -135.660 Base-Backbone interact. energy: -0.004 local terms energy: -144.184480 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -42.812 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: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -521.175012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.175012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.175012 (E_RNA) where: Base-Base interactions energy: -366.554 where: short stacking energy: -145.815 Base-Backbone interact. energy: -0.222 local terms energy: -154.398611 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -412.639433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.639433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.639433 (E_RNA) where: Base-Base interactions energy: -296.173 where: short stacking energy: -112.866 Base-Backbone interact. energy: 1.178 local terms energy: -117.644265 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -26.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -145.292079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.292079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.292079 (E_RNA) where: Base-Base interactions energy: -61.674 where: short stacking energy: -34.778 Base-Backbone interact. energy: -0.208 local terms energy: -83.410102 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: 0.225 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: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -141.326196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.326196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.326196 (E_RNA) where: Base-Base interactions energy: -44.911 where: short stacking energy: -44.415 Base-Backbone interact. energy: -2.560 local terms energy: -93.855104 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -15.328 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: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -133.874235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.874235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.874235 (E_RNA) where: Base-Base interactions energy: -44.760 where: short stacking energy: -36.211 Base-Backbone interact. energy: 0.327 local terms energy: -89.441195 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: 1.543 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: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -553.646754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.646754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.646754 (E_RNA) where: Base-Base interactions energy: -392.081 where: short stacking energy: -152.858 Base-Backbone interact. energy: -0.006 local terms energy: -161.559324 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -547.318868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.318868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.318868 (E_RNA) where: Base-Base interactions energy: -391.678 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.017 local terms energy: -157.296039 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -544.932506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.932506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.932506 (E_RNA) where: Base-Base interactions energy: -386.750 where: short stacking energy: -152.263 Base-Backbone interact. energy: -0.014 local terms energy: -159.539122 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -531.882332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.882332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.882332 (E_RNA) where: Base-Base interactions energy: -382.708 where: short stacking energy: -144.656 Base-Backbone interact. energy: -0.002 local terms energy: -149.172471 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -45.356 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: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -505.615573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.615573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.615573 (E_RNA) where: Base-Base interactions energy: -357.039 where: short stacking energy: -128.092 Base-Backbone interact. energy: -0.262 local terms energy: -148.314906 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -515.631486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.631486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.631486 (E_RNA) where: Base-Base interactions energy: -377.185 where: short stacking energy: -145.808 Base-Backbone interact. energy: -0.006 local terms energy: -138.814893 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -407.426182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.426182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.426182 (E_RNA) where: Base-Base interactions energy: -294.375 where: short stacking energy: -122.488 Base-Backbone interact. energy: -0.328 local terms energy: -112.722705 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -30.794 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: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -154.260246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.260246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.260246 (E_RNA) where: Base-Base interactions energy: -69.845 where: short stacking energy: -38.325 Base-Backbone interact. energy: -0.561 local terms energy: -83.853749 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: 5.863 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: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -136.346862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.346862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.346862 (E_RNA) where: Base-Base interactions energy: -53.673 where: short stacking energy: -43.392 Base-Backbone interact. energy: 0.184 local terms energy: -82.857547 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -4.025 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: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -125.552297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.552297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.552297 (E_RNA) where: Base-Base interactions energy: -46.531 where: short stacking energy: -35.189 Base-Backbone interact. energy: -0.585 local terms energy: -78.435816 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: 4.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -557.012043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.012043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.012043 (E_RNA) where: Base-Base interactions energy: -396.187 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.020 local terms energy: -160.805956 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -48.071 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: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -552.219108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.219108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.219108 (E_RNA) where: Base-Base interactions energy: -386.537 where: short stacking energy: -153.433 Base-Backbone interact. energy: -0.204 local terms energy: -165.915156 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -550.421062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.421062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.421062 (E_RNA) where: Base-Base interactions energy: -391.461 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.010 local terms energy: -158.950264 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -47.941 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: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -535.527179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.527179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.527179 (E_RNA) where: Base-Base interactions energy: -386.852 where: short stacking energy: -150.864 Base-Backbone interact. energy: -0.719 local terms energy: -147.956798 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -46.106 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: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -521.980394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.980394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.980394 (E_RNA) where: Base-Base interactions energy: -366.023 where: short stacking energy: -140.606 Base-Backbone interact. energy: -0.001 local terms energy: -155.956953 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -43.844 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: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -510.487998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.487998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.487998 (E_RNA) where: Base-Base interactions energy: -354.514 where: short stacking energy: -138.045 Base-Backbone interact. energy: -0.005 local terms energy: -155.968721 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 0.000 (S_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: 103 Temperature: 1.200000 Total energy: -401.745330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.745330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.745330 (E_RNA) where: Base-Base interactions energy: -268.153 where: short stacking energy: -109.855 Base-Backbone interact. energy: -0.143 local terms energy: -133.448908 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -143.442441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.442441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.442441 (E_RNA) where: Base-Base interactions energy: -72.348 where: short stacking energy: -39.678 Base-Backbone interact. energy: -0.934 local terms energy: -70.159638 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: 7.471 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: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -127.543257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.543257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.543257 (E_RNA) where: Base-Base interactions energy: -39.063 where: short stacking energy: -37.562 Base-Backbone interact. energy: -0.210 local terms energy: -88.270790 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: 3.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -140.448456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.448456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.448456 (E_RNA) where: Base-Base interactions energy: -62.985 where: short stacking energy: -32.492 Base-Backbone interact. energy: -1.420 local terms energy: -76.043625 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -555.240076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.240076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.240076 (E_RNA) where: Base-Base interactions energy: -396.860 where: short stacking energy: -159.029 Base-Backbone interact. energy: -0.008 local terms energy: -158.371840 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -47.293 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: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -560.837718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.837718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.837718 (E_RNA) where: Base-Base interactions energy: -399.585 where: short stacking energy: -154.987 Base-Backbone interact. energy: -0.242 local terms energy: -161.231490 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -537.446091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.446091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.446091 (E_RNA) where: Base-Base interactions energy: -381.747 where: short stacking energy: -150.603 Base-Backbone interact. energy: -0.001 local terms energy: -156.774336 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -526.930000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.930000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.930000 (E_RNA) where: Base-Base interactions energy: -375.382 where: short stacking energy: -143.234 Base-Backbone interact. energy: -0.001 local terms energy: -151.546466 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -527.035539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.035539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.035539 (E_RNA) where: Base-Base interactions energy: -382.749 where: short stacking energy: -152.632 Base-Backbone interact. energy: -0.005 local terms energy: -144.822550 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -524.358330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.358330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.358330 (E_RNA) where: Base-Base interactions energy: -372.293 where: short stacking energy: -145.247 Base-Backbone interact. energy: -0.003 local terms energy: -152.560880 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -391.968863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.968863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.968863 (E_RNA) where: Base-Base interactions energy: -274.328 where: short stacking energy: -105.389 Base-Backbone interact. energy: 1.345 local terms energy: -118.986177 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -33.293 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: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -143.290543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.290543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.290543 (E_RNA) where: Base-Base interactions energy: -54.039 where: short stacking energy: -38.592 Base-Backbone interact. energy: -0.392 local terms energy: -88.859885 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -5.161 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: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -135.823121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.823121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.823121 (E_RNA) where: Base-Base interactions energy: -53.449 where: short stacking energy: -32.695 Base-Backbone interact. energy: -1.584 local terms energy: -80.790264 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: 0.926 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: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -131.424950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.424950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.424950 (E_RNA) where: Base-Base interactions energy: -43.339 where: short stacking energy: -41.582 Base-Backbone interact. energy: 0.575 local terms energy: -88.660755 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -4.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -554.623245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.623245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.623245 (E_RNA) where: Base-Base interactions energy: -394.807 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.001 local terms energy: -159.815499 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -50.662 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: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -556.757598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.757598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.757598 (E_RNA) where: Base-Base interactions energy: -392.626 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.123 local terms energy: -164.008921 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -539.841396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.841396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.841396 (E_RNA) where: Base-Base interactions energy: -387.470 where: short stacking energy: -151.478 Base-Backbone interact. energy: -0.000 local terms energy: -153.436763 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -528.239644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.239644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.239644 (E_RNA) where: Base-Base interactions energy: -375.412 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.003 local terms energy: -152.824435 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -517.111705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.111705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.111705 (E_RNA) where: Base-Base interactions energy: -378.241 where: short stacking energy: -145.471 Base-Backbone interact. energy: -0.014 local terms energy: -138.856354 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -510.463683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.463683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.463683 (E_RNA) where: Base-Base interactions energy: -357.210 where: short stacking energy: -136.578 Base-Backbone interact. energy: -0.009 local terms energy: -153.829974 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -368.200370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.200370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.200370 (E_RNA) where: Base-Base interactions energy: -245.114 where: short stacking energy: -89.127 Base-Backbone interact. energy: 0.781 local terms energy: -124.215153 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -23.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -148.377002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.377002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.377002 (E_RNA) where: Base-Base interactions energy: -50.520 where: short stacking energy: -46.971 Base-Backbone interact. energy: 0.888 local terms energy: -98.745634 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -5.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -134.654562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.654562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.654562 (E_RNA) where: Base-Base interactions energy: -44.789 where: short stacking energy: -34.445 Base-Backbone interact. energy: -1.619 local terms energy: -88.246873 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -0.300 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: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -120.864637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.864637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.864637 (E_RNA) where: Base-Base interactions energy: -45.416 where: short stacking energy: -42.032 Base-Backbone interact. energy: -0.275 local terms energy: -75.173979 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: 0.280 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: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -555.808064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.808064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.808064 (E_RNA) where: Base-Base interactions energy: -390.345 where: short stacking energy: -154.864 Base-Backbone interact. energy: -0.007 local terms energy: -165.456515 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -49.439 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: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -543.792393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.792393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.792393 (E_RNA) where: Base-Base interactions energy: -385.945 where: short stacking energy: -157.966 Base-Backbone interact. energy: -0.015 local terms energy: -157.832622 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -532.752811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.752811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.752811 (E_RNA) where: Base-Base interactions energy: -374.397 where: short stacking energy: -147.858 Base-Backbone interact. energy: -0.040 local terms energy: -159.274867 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -534.404533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.404533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.404533 (E_RNA) where: Base-Base interactions energy: -379.456 where: short stacking energy: -152.630 Base-Backbone interact. energy: -0.337 local terms energy: -154.611222 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -49.435 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: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -522.967243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.967243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.967243 (E_RNA) where: Base-Base interactions energy: -377.042 where: short stacking energy: -141.354 Base-Backbone interact. energy: -0.100 local terms energy: -145.825850 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -43.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -516.912510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.912510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.912510 (E_RNA) where: Base-Base interactions energy: -364.871 where: short stacking energy: -142.317 Base-Backbone interact. energy: -0.144 local terms energy: -151.897681 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -383.581076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.581076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.581076 (E_RNA) where: Base-Base interactions energy: -272.196 where: short stacking energy: -92.559 Base-Backbone interact. energy: -0.391 local terms energy: -110.993867 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -19.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -146.159740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.159740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.159740 (E_RNA) where: Base-Base interactions energy: -54.544 where: short stacking energy: -40.321 Base-Backbone interact. energy: -0.469 local terms energy: -91.146936 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: 0.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -134.697579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.697579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.697579 (E_RNA) where: Base-Base interactions energy: -50.410 where: short stacking energy: -39.906 Base-Backbone interact. energy: -0.136 local terms energy: -84.151590 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: -1.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -119.125857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.125857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.125857 (E_RNA) where: Base-Base interactions energy: -38.550 where: short stacking energy: -29.113 Base-Backbone interact. energy: -0.527 local terms energy: -80.049129 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -2.418 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: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -550.299121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.299121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.299121 (E_RNA) where: Base-Base interactions energy: -386.752 where: short stacking energy: -153.156 Base-Backbone interact. energy: -0.053 local terms energy: -164.032489 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -562.612793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.612793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.612793 (E_RNA) where: Base-Base interactions energy: -399.257 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.239 local terms energy: -163.117174 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -551.117068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.117068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.117068 (E_RNA) where: Base-Base interactions energy: -400.505 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.157 local terms energy: -150.454898 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -50.337 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: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -538.766791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.766791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.766791 (E_RNA) where: Base-Base interactions energy: -372.445 where: short stacking energy: -140.833 Base-Backbone interact. energy: -0.164 local terms energy: -166.157510 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -45.963 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: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -525.800082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.800082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.800082 (E_RNA) where: Base-Base interactions energy: -369.892 where: short stacking energy: -141.125 Base-Backbone interact. energy: -0.011 local terms energy: -155.897199 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -46.841 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: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -513.873710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.873710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.873710 (E_RNA) where: Base-Base interactions energy: -370.177 where: short stacking energy: -149.263 Base-Backbone interact. energy: 0.688 local terms energy: -144.384580 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -387.092185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.092185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.092185 (E_RNA) where: Base-Base interactions energy: -268.782 where: short stacking energy: -105.634 Base-Backbone interact. energy: -0.049 local terms energy: -118.261709 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -24.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -151.625757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.625757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.625757 (E_RNA) where: Base-Base interactions energy: -61.807 where: short stacking energy: -43.702 Base-Backbone interact. energy: -0.710 local terms energy: -89.108428 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -4.050 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: 107 Temperature: 1.300000 Total energy: -134.016984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.016984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.016984 (E_RNA) where: Base-Base interactions energy: -49.847 where: short stacking energy: -30.625 Base-Backbone interact. energy: 0.647 local terms energy: -85.816775 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: 5.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -134.362773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.362773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.362773 (E_RNA) where: Base-Base interactions energy: -47.795 where: short stacking energy: -37.272 Base-Backbone interact. energy: -1.179 local terms energy: -87.567872 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: 2.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.179 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -559.653073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.653073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.653073 (E_RNA) where: Base-Base interactions energy: -393.594 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.208 local terms energy: -165.850965 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -50.113 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: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -545.977637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.977637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.977637 (E_RNA) where: Base-Base interactions energy: -384.305 where: short stacking energy: -152.131 Base-Backbone interact. energy: -0.393 local terms energy: -162.737220 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -544.995478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.995478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.995478 (E_RNA) where: Base-Base interactions energy: -382.327 where: short stacking energy: -147.005 Base-Backbone interact. energy: -0.071 local terms energy: -162.597092 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -534.067065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.067065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.067065 (E_RNA) where: Base-Base interactions energy: -383.522 where: short stacking energy: -150.678 Base-Backbone interact. energy: -0.336 local terms energy: -150.208313 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -48.903 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: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -516.522057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.522057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.522057 (E_RNA) where: Base-Base interactions energy: -367.840 where: short stacking energy: -143.213 Base-Backbone interact. energy: -0.023 local terms energy: -148.658990 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -44.163 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: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -518.495665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.495665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.495665 (E_RNA) where: Base-Base interactions energy: -374.014 where: short stacking energy: -153.281 Base-Backbone interact. energy: -0.044 local terms energy: -144.437818 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -381.569019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.569019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.569019 (E_RNA) where: Base-Base interactions energy: -272.611 where: short stacking energy: -101.138 Base-Backbone interact. energy: -0.792 local terms energy: -110.097303 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -22.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.932 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -141.373200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.373200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.373200 (E_RNA) where: Base-Base interactions energy: -65.088 where: short stacking energy: -27.325 Base-Backbone interact. energy: 0.605 local terms energy: -76.890077 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -10.614 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -0.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -150.261768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.261768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.261768 (E_RNA) where: Base-Base interactions energy: -65.483 where: short stacking energy: -45.124 Base-Backbone interact. energy: -0.435 local terms energy: -84.343418 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -3.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -123.421610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.421610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.421610 (E_RNA) where: Base-Base interactions energy: -52.313 where: short stacking energy: -33.534 Base-Backbone interact. energy: 0.278 local terms energy: -71.386360 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: 3.935 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: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -548.121467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.121467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.121467 (E_RNA) where: Base-Base interactions energy: -390.760 where: short stacking energy: -158.319 Base-Backbone interact. energy: -0.029 local terms energy: -157.332926 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -540.696002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.696002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.696002 (E_RNA) where: Base-Base interactions energy: -394.572 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.156 local terms energy: -149.006610 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -540.037889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.037889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.037889 (E_RNA) where: Base-Base interactions energy: -381.174 where: short stacking energy: -147.958 Base-Backbone interact. energy: -0.012 local terms energy: -159.047040 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -529.136654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.136654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.136654 (E_RNA) where: Base-Base interactions energy: -381.009 where: short stacking energy: -149.100 Base-Backbone interact. energy: -0.307 local terms energy: -148.410640 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -511.821301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.821301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.821301 (E_RNA) where: Base-Base interactions energy: -373.056 where: short stacking energy: -146.756 Base-Backbone interact. energy: -0.079 local terms energy: -138.686240 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -42.857 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: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -516.636080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.636080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.636080 (E_RNA) where: Base-Base interactions energy: -372.555 where: short stacking energy: -144.914 Base-Backbone interact. energy: -0.199 local terms energy: -143.882799 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -44.213 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: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -367.360858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.360858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.360858 (E_RNA) where: Base-Base interactions energy: -242.825 where: short stacking energy: -92.401 Base-Backbone interact. energy: -0.731 local terms energy: -123.805207 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -28.269 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: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -142.608896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.608896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.608896 (E_RNA) where: Base-Base interactions energy: -51.414 where: short stacking energy: -40.791 Base-Backbone interact. energy: -0.357 local terms energy: -90.838454 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -1.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -125.603244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.603244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.603244 (E_RNA) where: Base-Base interactions energy: -50.241 where: short stacking energy: -41.112 Base-Backbone interact. energy: -0.283 local terms energy: -77.970253 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -11.610 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -2.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.892 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -122.992840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.992840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.992840 (E_RNA) where: Base-Base interactions energy: -49.014 where: short stacking energy: -28.748 Base-Backbone interact. energy: -0.948 local terms energy: -73.031326 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: 2.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -557.050411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.050411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.050411 (E_RNA) where: Base-Base interactions energy: -395.054 where: short stacking energy: -155.075 Base-Backbone interact. energy: -0.728 local terms energy: -163.219250 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.951 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -548.979957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.979957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.979957 (E_RNA) where: Base-Base interactions energy: -387.892 where: short stacking energy: -154.119 Base-Backbone interact. energy: -0.044 local terms energy: -161.116536 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -542.628237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.628237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.628237 (E_RNA) where: Base-Base interactions energy: -383.630 where: short stacking energy: -145.675 Base-Backbone interact. energy: -0.001 local terms energy: -160.247570 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -524.741921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.741921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.741921 (E_RNA) where: Base-Base interactions energy: -371.214 where: short stacking energy: -149.963 Base-Backbone interact. energy: -0.350 local terms energy: -153.178185 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -44.106 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: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -531.866798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.866798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.866798 (E_RNA) where: Base-Base interactions energy: -383.112 where: short stacking energy: -154.788 Base-Backbone interact. energy: 0.662 local terms energy: -149.626593 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -527.620973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.620973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.620973 (E_RNA) where: Base-Base interactions energy: -372.347 where: short stacking energy: -151.194 Base-Backbone interact. energy: -0.001 local terms energy: -155.272647 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -384.725880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.725880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.725880 (E_RNA) where: Base-Base interactions energy: -263.496 where: short stacking energy: -107.277 Base-Backbone interact. energy: 0.485 local terms energy: -121.749004 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -26.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -142.055297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.055297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.055297 (E_RNA) where: Base-Base interactions energy: -54.336 where: short stacking energy: -35.848 Base-Backbone interact. energy: -2.329 local terms energy: -85.390364 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: 2.315 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: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -128.122668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.122668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.122668 (E_RNA) where: Base-Base interactions energy: -41.088 where: short stacking energy: -34.115 Base-Backbone interact. energy: 2.854 local terms energy: -89.888319 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -1.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -122.250943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.250943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.250943 (E_RNA) where: Base-Base interactions energy: -35.048 where: short stacking energy: -20.646 Base-Backbone interact. energy: -0.386 local terms energy: -86.816244 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: 9.410 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: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -544.568672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.568672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.568672 (E_RNA) where: Base-Base interactions energy: -389.003 where: short stacking energy: -147.962 Base-Backbone interact. energy: -0.467 local terms energy: -157.793344 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.694 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -547.759420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.759420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.759420 (E_RNA) where: Base-Base interactions energy: -388.590 where: short stacking energy: -148.099 Base-Backbone interact. energy: -0.058 local terms energy: -159.710590 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -539.644590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.644590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.644590 (E_RNA) where: Base-Base interactions energy: -382.568 where: short stacking energy: -152.050 Base-Backbone interact. energy: -0.200 local terms energy: -156.876847 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -47.892 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: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -536.121834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.121834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.121834 (E_RNA) where: Base-Base interactions energy: -381.518 where: short stacking energy: -153.597 Base-Backbone interact. energy: -0.125 local terms energy: -154.478440 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -45.846 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: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -535.591308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.591308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.591308 (E_RNA) where: Base-Base interactions energy: -386.326 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.190 local terms energy: -149.075393 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -46.301 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: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -522.879173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.879173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.879173 (E_RNA) where: Base-Base interactions energy: -380.324 where: short stacking energy: -142.477 Base-Backbone interact. energy: -0.219 local terms energy: -142.336220 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -41.588 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: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -369.608585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.608585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.608585 (E_RNA) where: Base-Base interactions energy: -246.650 where: short stacking energy: -95.758 Base-Backbone interact. energy: -0.899 local terms energy: -122.059274 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -21.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -139.574483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.574483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.574483 (E_RNA) where: Base-Base interactions energy: -44.137 where: short stacking energy: -39.364 Base-Backbone interact. energy: -1.417 local terms energy: -94.020367 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -0.679 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: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -147.028670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.028670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.028670 (E_RNA) where: Base-Base interactions energy: -62.819 where: short stacking energy: -41.289 Base-Backbone interact. energy: -0.180 local terms energy: -84.029316 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -0.119 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: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -153.393953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.393953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.393953 (E_RNA) where: Base-Base interactions energy: -75.483 where: short stacking energy: -45.288 Base-Backbone interact. energy: -0.445 local terms energy: -77.466189 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -1.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -556.123610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.123610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.123610 (E_RNA) where: Base-Base interactions energy: -395.723 where: short stacking energy: -155.475 Base-Backbone interact. energy: -0.005 local terms energy: -160.395522 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -50.042 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: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -545.563709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.563709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.563709 (E_RNA) where: Base-Base interactions energy: -391.004 where: short stacking energy: -152.469 Base-Backbone interact. energy: -0.002 local terms energy: -155.495771 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -531.787252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.787252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.787252 (E_RNA) where: Base-Base interactions energy: -377.505 where: short stacking energy: -151.587 Base-Backbone interact. energy: -0.040 local terms energy: -154.242390 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -45.765 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: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -536.893383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.893383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.893383 (E_RNA) where: Base-Base interactions energy: -377.684 where: short stacking energy: -141.993 Base-Backbone interact. energy: -0.032 local terms energy: -159.177181 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -512.294936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.294936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.294936 (E_RNA) where: Base-Base interactions energy: -374.914 where: short stacking energy: -146.473 Base-Backbone interact. energy: -0.130 local terms energy: -137.251367 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -43.265 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: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -511.362611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.362611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.362611 (E_RNA) where: Base-Base interactions energy: -364.740 where: short stacking energy: -139.232 Base-Backbone interact. energy: -0.084 local terms energy: -146.537741 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -41.365 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: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -388.577864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.577864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.577864 (E_RNA) where: Base-Base interactions energy: -272.280 where: short stacking energy: -94.515 Base-Backbone interact. energy: -1.249 local terms energy: -115.049014 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -22.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -146.649489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.649489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.649489 (E_RNA) where: Base-Base interactions energy: -65.699 where: short stacking energy: -34.265 Base-Backbone interact. energy: 0.211 local terms energy: -81.162034 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: 2.530 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: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -142.863405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.863405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.863405 (E_RNA) where: Base-Base interactions energy: -60.509 where: short stacking energy: -30.609 Base-Backbone interact. energy: 3.059 local terms energy: -85.413476 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -0.245 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: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -133.894007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.894007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.894007 (E_RNA) where: Base-Base interactions energy: -49.558 where: short stacking energy: -14.401 Base-Backbone interact. energy: -0.169 local terms energy: -84.167150 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: 1.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -549.698657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.698657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.698657 (E_RNA) where: Base-Base interactions energy: -389.282 where: short stacking energy: -155.214 Base-Backbone interact. energy: -0.000 local terms energy: -160.415926 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -49.007 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: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -543.910241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.910241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.910241 (E_RNA) where: Base-Base interactions energy: -385.442 where: short stacking energy: -154.527 Base-Backbone interact. energy: -0.630 local terms energy: -157.838411 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -47.590 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: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -540.933418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.933418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.933418 (E_RNA) where: Base-Base interactions energy: -378.782 where: short stacking energy: -147.799 Base-Backbone interact. energy: -0.045 local terms energy: -162.413501 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -529.380894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.380894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.380894 (E_RNA) where: Base-Base interactions energy: -387.527 where: short stacking energy: -146.991 Base-Backbone interact. energy: -0.042 local terms energy: -141.812079 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -526.195947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.195947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.195947 (E_RNA) where: Base-Base interactions energy: -380.156 where: short stacking energy: -144.605 Base-Backbone interact. energy: -0.090 local terms energy: -145.950279 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -44.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -513.557600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.557600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.557600 (E_RNA) where: Base-Base interactions energy: -369.980 where: short stacking energy: -142.358 Base-Backbone interact. energy: -0.004 local terms energy: -143.573897 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -44.013 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: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -368.973874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.973874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.973874 (E_RNA) where: Base-Base interactions energy: -261.100 where: short stacking energy: -106.973 Base-Backbone interact. energy: -0.236 local terms energy: -107.638422 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -24.573 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: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -143.125481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.125481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.125481 (E_RNA) where: Base-Base interactions energy: -62.729 where: short stacking energy: -45.145 Base-Backbone interact. energy: 0.100 local terms energy: -80.496378 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -2.353 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: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -170.168762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.168762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.168762 (E_RNA) where: Base-Base interactions energy: -80.437 where: short stacking energy: -39.188 Base-Backbone interact. energy: 0.593 local terms energy: -90.324385 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -0.806 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: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -126.145015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.145015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.145015 (E_RNA) where: Base-Base interactions energy: -49.568 where: short stacking energy: -33.641 Base-Backbone interact. energy: -0.138 local terms energy: -76.692257 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -0.848 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: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -553.362215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.362215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.362215 (E_RNA) where: Base-Base interactions energy: -389.655 where: short stacking energy: -158.938 Base-Backbone interact. energy: -0.054 local terms energy: -163.652701 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -557.941466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.941466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.941466 (E_RNA) where: Base-Base interactions energy: -397.403 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.001 local terms energy: -161.800832 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -530.433488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.433488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.433488 (E_RNA) where: Base-Base interactions energy: -377.388 where: short stacking energy: -149.202 Base-Backbone interact. energy: -0.097 local terms energy: -152.948627 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -45.998 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: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -546.302546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.302546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.302546 (E_RNA) where: Base-Base interactions energy: -389.167 where: short stacking energy: -157.601 Base-Backbone interact. energy: -0.398 local terms energy: -157.596243 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -523.539542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.539542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.539542 (E_RNA) where: Base-Base interactions energy: -377.310 where: short stacking energy: -145.606 Base-Backbone interact. energy: -0.091 local terms energy: -146.352128 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -512.807539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.807539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.807539 (E_RNA) where: Base-Base interactions energy: -369.102 where: short stacking energy: -141.525 Base-Backbone interact. energy: -0.003 local terms energy: -143.940249 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -362.639772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.639772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.639772 (E_RNA) where: Base-Base interactions energy: -250.444 where: short stacking energy: -108.130 Base-Backbone interact. energy: 0.258 local terms energy: -112.453445 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -157.400154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.400154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.400154 (E_RNA) where: Base-Base interactions energy: -62.374 where: short stacking energy: -34.545 Base-Backbone interact. energy: -0.307 local terms energy: -94.718933 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -0.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -143.828240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.828240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.828240 (E_RNA) where: Base-Base interactions energy: -48.815 where: short stacking energy: -36.354 Base-Backbone interact. energy: 1.823 local terms energy: -98.277549 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -3.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -119.295165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.295165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.295165 (E_RNA) where: Base-Base interactions energy: -36.371 where: short stacking energy: -25.651 Base-Backbone interact. energy: -0.483 local terms energy: -82.441174 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -0.410 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: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -547.236816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.236816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.236816 (E_RNA) where: Base-Base interactions energy: -388.207 where: short stacking energy: -149.577 Base-Backbone interact. energy: -0.019 local terms energy: -159.010977 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -44.855 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: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -539.432862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.432862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.432862 (E_RNA) where: Base-Base interactions energy: -382.138 where: short stacking energy: -149.138 Base-Backbone interact. energy: -0.290 local terms energy: -157.004790 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -46.890 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: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -541.855391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.855391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.855391 (E_RNA) where: Base-Base interactions energy: -389.960 where: short stacking energy: -155.483 Base-Backbone interact. energy: -0.245 local terms energy: -153.307746 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -531.628653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.628653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.628653 (E_RNA) where: Base-Base interactions energy: -383.041 where: short stacking energy: -148.799 Base-Backbone interact. energy: -0.132 local terms energy: -148.455345 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -48.322 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: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -519.390178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.390178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.390178 (E_RNA) where: Base-Base interactions energy: -366.235 where: short stacking energy: -142.903 Base-Backbone interact. energy: -0.111 local terms energy: -153.043798 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -42.365 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: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -509.660495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.660495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.660495 (E_RNA) where: Base-Base interactions energy: -366.647 where: short stacking energy: -140.778 Base-Backbone interact. energy: -0.198 local terms energy: -143.439722 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -359.664386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.664386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.664386 (E_RNA) where: Base-Base interactions energy: -245.460 where: short stacking energy: -105.178 Base-Backbone interact. energy: -0.428 local terms energy: -113.776695 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -20.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -188.888476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.888476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.888476 (E_RNA) where: Base-Base interactions energy: -98.963 where: short stacking energy: -51.944 Base-Backbone interact. energy: -0.231 local terms energy: -90.123292 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -2.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -129.181491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.181491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.181491 (E_RNA) where: Base-Base interactions energy: -53.152 where: short stacking energy: -34.936 Base-Backbone interact. energy: 0.963 local terms energy: -76.992642 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: 5.412 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: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -149.266210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.266210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.266210 (E_RNA) where: Base-Base interactions energy: -65.525 where: short stacking energy: -34.542 Base-Backbone interact. energy: -0.364 local terms energy: -83.377007 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -2.541 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: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -555.933597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.933597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.933597 (E_RNA) where: Base-Base interactions energy: -392.850 where: short stacking energy: -156.741 Base-Backbone interact. energy: -0.005 local terms energy: -163.077927 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -546.536825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.536825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.536825 (E_RNA) where: Base-Base interactions energy: -388.475 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.125 local terms energy: -157.936097 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -48.659 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: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -526.765771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.765771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.765771 (E_RNA) where: Base-Base interactions energy: -376.000 where: short stacking energy: -145.422 Base-Backbone interact. energy: -0.162 local terms energy: -150.603636 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -46.014 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: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -544.204007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.204007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.204007 (E_RNA) where: Base-Base interactions energy: -390.450 where: short stacking energy: -157.391 Base-Backbone interact. energy: -0.002 local terms energy: -153.752454 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -46.872 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: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -530.069238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.069238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.069238 (E_RNA) where: Base-Base interactions energy: -376.782 where: short stacking energy: -148.616 Base-Backbone interact. energy: -0.029 local terms energy: -153.257844 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -45.437 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: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -509.246352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.246352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.246352 (E_RNA) where: Base-Base interactions energy: -372.454 where: short stacking energy: -148.092 Base-Backbone interact. energy: -0.060 local terms energy: -136.731673 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -42.918 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: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -343.231849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.231849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.231849 (E_RNA) where: Base-Base interactions energy: -237.820 where: short stacking energy: -95.525 Base-Backbone interact. energy: 1.321 local terms energy: -106.732911 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -24.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -148.994754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.994754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.994754 (E_RNA) where: Base-Base interactions energy: -74.025 where: short stacking energy: -35.960 Base-Backbone interact. energy: -0.528 local terms energy: -74.441886 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: 3.427 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: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -125.659745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.659745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.659745 (E_RNA) where: Base-Base interactions energy: -61.447 where: short stacking energy: -30.836 Base-Backbone interact. energy: 1.355 local terms energy: -66.640723 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: 7.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -121.913598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.913598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.913598 (E_RNA) where: Base-Base interactions energy: -36.016 where: short stacking energy: -28.736 Base-Backbone interact. energy: -0.138 local terms energy: -85.759782 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -4.647 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: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -551.495194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.495194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.495194 (E_RNA) where: Base-Base interactions energy: -396.205 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.003 local terms energy: -155.287715 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -48.528 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: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -543.193807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.193807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.193807 (E_RNA) where: Base-Base interactions energy: -386.665 where: short stacking energy: -145.162 Base-Backbone interact. energy: -0.001 local terms energy: -157.083230 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -536.260396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.260396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.260396 (E_RNA) where: Base-Base interactions energy: -382.373 where: short stacking energy: -151.209 Base-Backbone interact. energy: -0.007 local terms energy: -153.879891 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -47.687 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: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -532.751374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.751374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.751374 (E_RNA) where: Base-Base interactions energy: -382.146 where: short stacking energy: -151.877 Base-Backbone interact. energy: -0.094 local terms energy: -150.510840 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -47.616 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: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -517.293597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.293597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.293597 (E_RNA) where: Base-Base interactions energy: -371.344 where: short stacking energy: -146.249 Base-Backbone interact. energy: -0.127 local terms energy: -145.823169 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -45.158 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: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -501.120916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.120916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.120916 (E_RNA) where: Base-Base interactions energy: -371.725 where: short stacking energy: -144.998 Base-Backbone interact. energy: -0.040 local terms energy: -131.482624 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.126 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -343.654636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.654636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.654636 (E_RNA) where: Base-Base interactions energy: -246.777 where: short stacking energy: -101.611 Base-Backbone interact. energy: -0.988 local terms energy: -96.914201 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -21.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -167.266151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.266151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.266151 (E_RNA) where: Base-Base interactions energy: -83.629 where: short stacking energy: -47.855 Base-Backbone interact. energy: -0.544 local terms energy: -83.093692 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -12.192 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: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -132.505427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.505427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.505427 (E_RNA) where: Base-Base interactions energy: -44.546 where: short stacking energy: -42.252 Base-Backbone interact. energy: 1.687 local terms energy: -89.670717 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -0.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -120.342289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.342289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.342289 (E_RNA) where: Base-Base interactions energy: -55.274 where: short stacking energy: -40.476 Base-Backbone interact. energy: -0.817 local terms energy: -64.251365 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -2.657 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: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -552.697010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.697010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.697010 (E_RNA) where: Base-Base interactions energy: -398.740 where: short stacking energy: -155.690 Base-Backbone interact. energy: -0.005 local terms energy: -153.952587 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -550.461456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.461456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.461456 (E_RNA) where: Base-Base interactions energy: -393.963 where: short stacking energy: -155.431 Base-Backbone interact. energy: -0.021 local terms energy: -156.477957 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -49.902 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: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -556.272959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.272959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.272959 (E_RNA) where: Base-Base interactions energy: -395.783 where: short stacking energy: -153.425 Base-Backbone interact. energy: -0.056 local terms energy: -160.433429 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -45.862 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: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -535.567114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.567114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.567114 (E_RNA) where: Base-Base interactions energy: -376.883 where: short stacking energy: -146.528 Base-Backbone interact. energy: -0.001 local terms energy: -158.683925 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -48.792 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: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -521.760625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.760625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.760625 (E_RNA) where: Base-Base interactions energy: -368.243 where: short stacking energy: -145.593 Base-Backbone interact. energy: -0.166 local terms energy: -153.352432 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -45.660 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: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -506.521612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.521612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.521612 (E_RNA) where: Base-Base interactions energy: -367.553 where: short stacking energy: -144.317 Base-Backbone interact. energy: -0.026 local terms energy: -138.942812 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -46.896 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: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -338.832698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.832698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.832698 (E_RNA) where: Base-Base interactions energy: -230.634 where: short stacking energy: -84.747 Base-Backbone interact. energy: -1.025 local terms energy: -107.186662 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -18.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -153.655320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.655320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.655320 (E_RNA) where: Base-Base interactions energy: -62.016 where: short stacking energy: -39.767 Base-Backbone interact. energy: -0.086 local terms energy: -91.552949 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: 4.709 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: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -141.348848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.348848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.348848 (E_RNA) where: Base-Base interactions energy: -57.151 where: short stacking energy: -37.050 Base-Backbone interact. energy: 0.927 local terms energy: -85.124165 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -5.286 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: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -131.437273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.437273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.437273 (E_RNA) where: Base-Base interactions energy: -32.096 where: short stacking energy: -25.839 Base-Backbone interact. energy: -0.227 local terms energy: -101.748229 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: 3.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.634 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -563.305189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.305189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.305189 (E_RNA) where: Base-Base interactions energy: -403.831 where: short stacking energy: -158.600 Base-Backbone interact. energy: -0.006 local terms energy: -159.467539 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -50.049 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: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -552.617494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.617494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.617494 (E_RNA) where: Base-Base interactions energy: -395.174 where: short stacking energy: -156.657 Base-Backbone interact. energy: -0.001 local terms energy: -157.442827 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -50.180 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: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -544.233162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.233162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.233162 (E_RNA) where: Base-Base interactions energy: -390.072 where: short stacking energy: -155.307 Base-Backbone interact. energy: -0.001 local terms energy: -155.206520 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -526.264700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.264700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.264700 (E_RNA) where: Base-Base interactions energy: -373.768 where: short stacking energy: -150.677 Base-Backbone interact. energy: -0.002 local terms energy: -152.494790 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -47.002 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: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -526.264049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.264049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.264049 (E_RNA) where: Base-Base interactions energy: -371.146 where: short stacking energy: -144.316 Base-Backbone interact. energy: -0.005 local terms energy: -155.113200 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -45.325 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: 119 Temperature: 1.150000 Total energy: -506.558432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.558432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.558432 (E_RNA) where: Base-Base interactions energy: -366.601 where: short stacking energy: -136.912 Base-Backbone interact. energy: -0.008 local terms energy: -139.949218 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -42.761 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: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -362.878789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.878789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.878789 (E_RNA) where: Base-Base interactions energy: -264.235 where: short stacking energy: -107.128 Base-Backbone interact. energy: 0.144 local terms energy: -98.882091 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -148.184973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.184973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.184973 (E_RNA) where: Base-Base interactions energy: -81.685 where: short stacking energy: -48.812 Base-Backbone interact. energy: 0.984 local terms energy: -67.484169 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -6.267 tors. eta vs tors. theta energy: 4.707 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: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -130.098862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.098862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.098862 (E_RNA) where: Base-Base interactions energy: -43.468 where: short stacking energy: -35.643 Base-Backbone interact. energy: 3.336 local terms energy: -92.102369 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: 4.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.136 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -125.067391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.067391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.067391 (E_RNA) where: Base-Base interactions energy: -42.299 where: short stacking energy: -32.819 Base-Backbone interact. energy: 0.167 local terms energy: -82.935613 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: 2.905 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: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -559.074730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.074730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.074730 (E_RNA) where: Base-Base interactions energy: -391.890 where: short stacking energy: -154.016 Base-Backbone interact. energy: -0.002 local terms energy: -167.182221 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -556.433071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.433071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.433071 (E_RNA) where: Base-Base interactions energy: -397.158 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.001 local terms energy: -159.274507 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -537.944077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.944077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.944077 (E_RNA) where: Base-Base interactions energy: -391.139 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.001 local terms energy: -146.803647 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -46.633 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: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -532.514195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.514195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.514195 (E_RNA) where: Base-Base interactions energy: -385.409 where: short stacking energy: -146.837 Base-Backbone interact. energy: -0.052 local terms energy: -147.686900 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -537.589795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.589795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.589795 (E_RNA) where: Base-Base interactions energy: -381.288 where: short stacking energy: -151.839 Base-Backbone interact. energy: -0.066 local terms energy: -156.235914 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -48.966 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: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -508.732512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.732512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.732512 (E_RNA) where: Base-Base interactions energy: -378.309 where: short stacking energy: -151.210 Base-Backbone interact. energy: -0.001 local terms energy: -130.878413 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -392.436438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.436438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.436438 (E_RNA) where: Base-Base interactions energy: -266.719 where: short stacking energy: -105.521 Base-Backbone interact. energy: -1.535 local terms energy: -124.181754 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -141.856826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.856826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.856826 (E_RNA) where: Base-Base interactions energy: -55.593 where: short stacking energy: -45.836 Base-Backbone interact. energy: -0.025 local terms energy: -86.239448 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -3.024 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: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -141.683848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.683848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.683848 (E_RNA) where: Base-Base interactions energy: -55.590 where: short stacking energy: -36.135 Base-Backbone interact. energy: 0.028 local terms energy: -86.121183 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -11.704 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: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -122.521389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.521389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.521389 (E_RNA) where: Base-Base interactions energy: -46.529 where: short stacking energy: -37.978 Base-Backbone interact. energy: -0.312 local terms energy: -75.680406 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: 0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -561.575811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.575811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.575811 (E_RNA) where: Base-Base interactions energy: -394.816 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.015 local terms energy: -166.744690 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -49.197 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: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -547.673559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.673559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.673559 (E_RNA) where: Base-Base interactions energy: -401.042 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.000 local terms energy: -146.630961 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -542.116795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.116795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.116795 (E_RNA) where: Base-Base interactions energy: -386.683 where: short stacking energy: -150.114 Base-Backbone interact. energy: -0.060 local terms energy: -155.374170 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -51.305 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: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -538.106616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.106616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.106616 (E_RNA) where: Base-Base interactions energy: -367.790 where: short stacking energy: -141.565 Base-Backbone interact. energy: -0.004 local terms energy: -170.312379 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -523.007715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.007715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.007715 (E_RNA) where: Base-Base interactions energy: -378.236 where: short stacking energy: -141.722 Base-Backbone interact. energy: -0.009 local terms energy: -144.762253 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -515.452723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.452723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.452723 (E_RNA) where: Base-Base interactions energy: -374.203 where: short stacking energy: -147.341 Base-Backbone interact. energy: 0.749 local terms energy: -141.998343 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -44.708 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: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -363.727515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.727515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.727515 (E_RNA) where: Base-Base interactions energy: -239.325 where: short stacking energy: -90.499 Base-Backbone interact. energy: -1.293 local terms energy: -123.109246 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -145.174296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.174296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.174296 (E_RNA) where: Base-Base interactions energy: -51.716 where: short stacking energy: -36.462 Base-Backbone interact. energy: -0.654 local terms energy: -92.804107 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: 4.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -133.949725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.949725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.949725 (E_RNA) where: Base-Base interactions energy: -47.283 where: short stacking energy: -28.126 Base-Backbone interact. energy: -0.742 local terms energy: -85.924770 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: 3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -120.786437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.786437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.786437 (E_RNA) where: Base-Base interactions energy: -44.742 where: short stacking energy: -23.152 Base-Backbone interact. energy: -0.259 local terms energy: -75.785441 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: 1.629 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: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -553.396578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.396578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.396578 (E_RNA) where: Base-Base interactions energy: -396.128 where: short stacking energy: -155.013 Base-Backbone interact. energy: -0.004 local terms energy: -157.264849 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -49.765 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: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -549.797203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.797203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.797203 (E_RNA) where: Base-Base interactions energy: -394.633 where: short stacking energy: -157.887 Base-Backbone interact. energy: -0.005 local terms energy: -155.158676 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -49.025 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: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -545.524316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.524316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.524316 (E_RNA) where: Base-Base interactions energy: -391.584 where: short stacking energy: -158.528 Base-Backbone interact. energy: -0.043 local terms energy: -153.985149 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -535.515930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.515930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.515930 (E_RNA) where: Base-Base interactions energy: -383.763 where: short stacking energy: -155.556 Base-Backbone interact. energy: -0.187 local terms energy: -151.566236 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -519.826013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.826013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.826013 (E_RNA) where: Base-Base interactions energy: -368.553 where: short stacking energy: -142.754 Base-Backbone interact. energy: -0.018 local terms energy: -152.225329 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -515.215991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.215991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.215991 (E_RNA) where: Base-Base interactions energy: -366.500 where: short stacking energy: -136.283 Base-Backbone interact. energy: -1.147 local terms energy: -147.569145 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -41.425 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: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -342.730150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.730150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.730150 (E_RNA) where: Base-Base interactions energy: -232.505 where: short stacking energy: -91.552 Base-Backbone interact. energy: -1.690 local terms energy: -108.977437 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -22.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -149.569256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.569256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.569256 (E_RNA) where: Base-Base interactions energy: -59.365 where: short stacking energy: -37.077 Base-Backbone interact. energy: 1.555 local terms energy: -91.758913 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -11.205 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -1.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -149.051846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.051846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.051846 (E_RNA) where: Base-Base interactions energy: -74.380 where: short stacking energy: -38.497 Base-Backbone interact. energy: 1.273 local terms energy: -75.945182 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: 5.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -134.825484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.825484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.825484 (E_RNA) where: Base-Base interactions energy: -47.574 where: short stacking energy: -32.798 Base-Backbone interact. energy: -0.642 local terms energy: -86.609640 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: 7.641 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: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -559.275623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.275623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.275623 (E_RNA) where: Base-Base interactions energy: -404.278 where: short stacking energy: -162.119 Base-Backbone interact. energy: -0.000 local terms energy: -154.996933 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -552.042739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.042739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.042739 (E_RNA) where: Base-Base interactions energy: -386.772 where: short stacking energy: -155.931 Base-Backbone interact. energy: -0.001 local terms energy: -165.711096 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -535.558155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.558155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.558155 (E_RNA) where: Base-Base interactions energy: -382.528 where: short stacking energy: -149.818 Base-Backbone interact. energy: -0.003 local terms energy: -153.027388 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -43.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -513.356565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.356565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.356565 (E_RNA) where: Base-Base interactions energy: -371.681 where: short stacking energy: -136.031 Base-Backbone interact. energy: 2.917 local terms energy: -144.591989 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -535.818731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.818731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.818731 (E_RNA) where: Base-Base interactions energy: -381.742 where: short stacking energy: -146.864 Base-Backbone interact. energy: -0.001 local terms energy: -154.075898 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -510.656688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.656688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.656688 (E_RNA) where: Base-Base interactions energy: -365.230 where: short stacking energy: -140.879 Base-Backbone interact. energy: -0.042 local terms energy: -145.384974 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -43.102 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: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -358.836834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.836834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.836834 (E_RNA) where: Base-Base interactions energy: -240.809 where: short stacking energy: -93.373 Base-Backbone interact. energy: -0.795 local terms energy: -117.232536 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -28.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -141.534759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.534759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.534759 (E_RNA) where: Base-Base interactions energy: -55.863 where: short stacking energy: -45.209 Base-Backbone interact. energy: 0.772 local terms energy: -86.444689 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: 0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -141.996744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.996744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.996744 (E_RNA) where: Base-Base interactions energy: -60.442 where: short stacking energy: -44.272 Base-Backbone interact. energy: -1.001 local terms energy: -80.553755 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: 1.801 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: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -124.688300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.688300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.688300 (E_RNA) where: Base-Base interactions energy: -34.048 where: short stacking energy: -28.668 Base-Backbone interact. energy: -0.382 local terms energy: -91.889181 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -1.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -561.303086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.303086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.303086 (E_RNA) where: Base-Base interactions energy: -393.662 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.017 local terms energy: -167.782213 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -541.621900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.621900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.621900 (E_RNA) where: Base-Base interactions energy: -380.410 where: short stacking energy: -151.287 Base-Backbone interact. energy: -0.035 local terms energy: -161.176082 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -49.253 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: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -531.400796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.400796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.400796 (E_RNA) where: Base-Base interactions energy: -377.160 where: short stacking energy: -148.946 Base-Backbone interact. energy: 0.028 local terms energy: -154.268655 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -534.676302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.676302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.676302 (E_RNA) where: Base-Base interactions energy: -383.936 where: short stacking energy: -155.491 Base-Backbone interact. energy: -0.000 local terms energy: -150.739838 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -46.972 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: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -511.041204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.041204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.041204 (E_RNA) where: Base-Base interactions energy: -369.043 where: short stacking energy: -141.686 Base-Backbone interact. energy: -0.108 local terms energy: -141.890029 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -46.453 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: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -519.895498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.895498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.895498 (E_RNA) where: Base-Base interactions energy: -367.903 where: short stacking energy: -145.320 Base-Backbone interact. energy: -0.000 local terms energy: -151.992066 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -45.855 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: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -343.955290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.955290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.955290 (E_RNA) where: Base-Base interactions energy: -221.178 where: short stacking energy: -86.063 Base-Backbone interact. energy: 0.589 local terms energy: -123.366604 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -134.893433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.893433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.893433 (E_RNA) where: Base-Base interactions energy: -43.297 where: short stacking energy: -40.705 Base-Backbone interact. energy: -0.587 local terms energy: -91.009407 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -11.933 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -10.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -147.676800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.676800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.676800 (E_RNA) where: Base-Base interactions energy: -52.716 where: short stacking energy: -41.801 Base-Backbone interact. energy: -0.179 local terms energy: -94.781154 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -1.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -132.967317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.967317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.967317 (E_RNA) where: Base-Base interactions energy: -49.124 where: short stacking energy: -33.528 Base-Backbone interact. energy: -0.033 local terms energy: -83.810006 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: 1.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -557.076011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.076011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.076011 (E_RNA) where: Base-Base interactions energy: -394.948 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.239 local terms energy: -161.888674 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -50.336 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: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -557.137515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.137515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.137515 (E_RNA) where: Base-Base interactions energy: -400.357 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.292 local terms energy: -156.488069 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -47.432 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: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -536.359796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.359796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.359796 (E_RNA) where: Base-Base interactions energy: -377.497 where: short stacking energy: -142.422 Base-Backbone interact. energy: -0.347 local terms energy: -158.515831 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -46.056 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: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -527.657564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.657564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.657564 (E_RNA) where: Base-Base interactions energy: -369.232 where: short stacking energy: -147.862 Base-Backbone interact. energy: -0.005 local terms energy: -158.420503 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -45.947 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: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -526.213157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.213157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.213157 (E_RNA) where: Base-Base interactions energy: -365.204 where: short stacking energy: -132.465 Base-Backbone interact. energy: -0.067 local terms energy: -160.941584 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -522.819276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.819276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.819276 (E_RNA) where: Base-Base interactions energy: -375.099 where: short stacking energy: -143.623 Base-Backbone interact. energy: -0.006 local terms energy: -147.714121 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -45.620 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: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -288.549528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.549528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.549528 (E_RNA) where: Base-Base interactions energy: -181.621 where: short stacking energy: -61.286 Base-Backbone interact. energy: 1.803 local terms energy: -108.731471 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -9.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -137.661609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.661609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.661609 (E_RNA) where: Base-Base interactions energy: -51.769 where: short stacking energy: -23.717 Base-Backbone interact. energy: -0.471 local terms energy: -85.420975 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: 0.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -155.005136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.005136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.005136 (E_RNA) where: Base-Base interactions energy: -63.328 where: short stacking energy: -62.075 Base-Backbone interact. energy: -0.389 local terms energy: -91.287281 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -7.856 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: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -135.993931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.993931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.993931 (E_RNA) where: Base-Base interactions energy: -44.858 where: short stacking energy: -28.780 Base-Backbone interact. energy: -0.649 local terms energy: -91.917941 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: 0.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -552.048907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.048907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.048907 (E_RNA) where: Base-Base interactions energy: -395.025 where: short stacking energy: -147.196 Base-Backbone interact. energy: -0.535 local terms energy: -157.040254 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -550.740102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.740102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.740102 (E_RNA) where: Base-Base interactions energy: -389.869 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.126 local terms energy: -160.745533 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -49.851 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: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -526.198649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.198649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.198649 (E_RNA) where: Base-Base interactions energy: -376.938 where: short stacking energy: -145.008 Base-Backbone interact. energy: -0.292 local terms energy: -148.967951 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -44.092 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: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -520.562725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.562725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.562725 (E_RNA) where: Base-Base interactions energy: -373.996 where: short stacking energy: -144.852 Base-Backbone interact. energy: 0.506 local terms energy: -147.072473 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -44.668 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: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -518.325232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.325232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.325232 (E_RNA) where: Base-Base interactions energy: -373.816 where: short stacking energy: -145.879 Base-Backbone interact. energy: -0.030 local terms energy: -144.479018 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -45.488 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: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -518.240904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.240904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.240904 (E_RNA) where: Base-Base interactions energy: -369.422 where: short stacking energy: -143.853 Base-Backbone interact. energy: -0.004 local terms energy: -149.136451 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -301.933074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.933074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.933074 (E_RNA) where: Base-Base interactions energy: -205.653 where: short stacking energy: -76.674 Base-Backbone interact. energy: -1.135 local terms energy: -95.145822 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -17.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -155.360348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.360348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.360348 (E_RNA) where: Base-Base interactions energy: -65.827 where: short stacking energy: -46.190 Base-Backbone interact. energy: 0.714 local terms energy: -90.247223 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -0.134 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: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -134.408569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.408569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.408569 (E_RNA) where: Base-Base interactions energy: -53.928 where: short stacking energy: -38.765 Base-Backbone interact. energy: 0.198 local terms energy: -80.679114 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -2.688 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: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -123.683074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.683074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.683074 (E_RNA) where: Base-Base interactions energy: -49.295 where: short stacking energy: -26.992 Base-Backbone interact. energy: -0.353 local terms energy: -74.034753 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: 1.865 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: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -550.634742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.634742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.634742 (E_RNA) where: Base-Base interactions energy: -392.488 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.231 local terms energy: -159.076416 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -542.787564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.787564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.787564 (E_RNA) where: Base-Base interactions energy: -383.460 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.002 local terms energy: -159.324745 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -47.489 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: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -546.532287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.532287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.532287 (E_RNA) where: Base-Base interactions energy: -381.924 where: short stacking energy: -147.542 Base-Backbone interact. energy: -0.008 local terms energy: -164.600699 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -50.570 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: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -524.487968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.487968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.487968 (E_RNA) where: Base-Base interactions energy: -374.895 where: short stacking energy: -138.856 Base-Backbone interact. energy: -0.001 local terms energy: -151.223533 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -532.297309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.297309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.297309 (E_RNA) where: Base-Base interactions energy: -378.138 where: short stacking energy: -148.880 Base-Backbone interact. energy: -0.000 local terms energy: -154.159139 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -516.123673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.123673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.123673 (E_RNA) where: Base-Base interactions energy: -368.180 where: short stacking energy: -140.293 Base-Backbone interact. energy: -0.273 local terms energy: -147.670436 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -273.301249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.301249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.301249 (E_RNA) where: Base-Base interactions energy: -179.064 where: short stacking energy: -72.596 Base-Backbone interact. energy: -0.741 local terms energy: -93.496725 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -12.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -145.122910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.122910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.122910 (E_RNA) where: Base-Base interactions energy: -59.170 where: short stacking energy: -44.942 Base-Backbone interact. energy: -0.137 local terms energy: -85.815359 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -13.731 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: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -160.083005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.083005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.083005 (E_RNA) where: Base-Base interactions energy: -68.926 where: short stacking energy: -47.817 Base-Backbone interact. energy: 0.098 local terms energy: -91.255117 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -2.529 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: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -122.638476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.638476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.638476 (E_RNA) where: Base-Base interactions energy: -39.796 where: short stacking energy: -25.251 Base-Backbone interact. energy: -0.368 local terms energy: -82.475381 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: 5.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -556.693606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.693606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.693606 (E_RNA) where: Base-Base interactions energy: -396.007 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.028 local terms energy: -160.657984 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -48.935 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: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -552.502573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.502573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.502573 (E_RNA) where: Base-Base interactions energy: -391.434 where: short stacking energy: -152.041 Base-Backbone interact. energy: -0.000 local terms energy: -161.432672 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -549.805157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.805157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.805157 (E_RNA) where: Base-Base interactions energy: -391.950 where: short stacking energy: -158.068 Base-Backbone interact. energy: -0.016 local terms energy: -158.120521 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -525.895956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.895956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.895956 (E_RNA) where: Base-Base interactions energy: -382.355 where: short stacking energy: -142.797 Base-Backbone interact. energy: 0.486 local terms energy: -144.026604 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -46.510 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: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -530.940849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.940849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.940849 (E_RNA) where: Base-Base interactions energy: -384.250 where: short stacking energy: -147.806 Base-Backbone interact. energy: -0.000 local terms energy: -146.690812 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -46.551 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: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -506.487082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.487082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.487082 (E_RNA) where: Base-Base interactions energy: -371.855 where: short stacking energy: -149.192 Base-Backbone interact. energy: -0.013 local terms energy: -134.619325 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -44.095 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: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -277.161581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.161581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.161581 (E_RNA) where: Base-Base interactions energy: -166.663 where: short stacking energy: -77.138 Base-Backbone interact. energy: -0.699 local terms energy: -109.799240 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -18.045 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: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -141.781712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.781712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.781712 (E_RNA) where: Base-Base interactions energy: -64.787 where: short stacking energy: -49.310 Base-Backbone interact. energy: -0.820 local terms energy: -76.181136 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: 0.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -137.184834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.184834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.184834 (E_RNA) where: Base-Base interactions energy: -58.028 where: short stacking energy: -26.135 Base-Backbone interact. energy: 0.376 local terms energy: -79.602681 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: 8.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -120.393303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.393303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.393303 (E_RNA) where: Base-Base interactions energy: -41.892 where: short stacking energy: -31.058 Base-Backbone interact. energy: -0.415 local terms energy: -78.086370 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: 2.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -554.445227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.445227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.445227 (E_RNA) where: Base-Base interactions energy: -392.045 where: short stacking energy: -156.203 Base-Backbone interact. energy: -0.005 local terms energy: -162.394726 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -50.872 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: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -540.352459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.352459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.352459 (E_RNA) where: Base-Base interactions energy: -380.307 where: short stacking energy: -145.405 Base-Backbone interact. energy: -0.004 local terms energy: -160.042024 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -544.815960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.815960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.815960 (E_RNA) where: Base-Base interactions energy: -389.389 where: short stacking energy: -152.282 Base-Backbone interact. energy: -0.157 local terms energy: -155.269276 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -541.463668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.463668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.463668 (E_RNA) where: Base-Base interactions energy: -379.964 where: short stacking energy: -148.897 Base-Backbone interact. energy: -0.014 local terms energy: -161.835823 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -525.273300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.273300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.273300 (E_RNA) where: Base-Base interactions energy: -375.701 where: short stacking energy: -147.796 Base-Backbone interact. energy: -0.381 local terms energy: -149.191623 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -501.139304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.139304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.139304 (E_RNA) where: Base-Base interactions energy: -359.438 where: short stacking energy: -140.941 Base-Backbone interact. energy: 0.820 local terms energy: -142.521552 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -287.872404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.872404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.872404 (E_RNA) where: Base-Base interactions energy: -179.606 where: short stacking energy: -77.804 Base-Backbone interact. energy: 2.570 local terms energy: -110.836024 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -15.736 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: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -147.627929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.627929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.627929 (E_RNA) where: Base-Base interactions energy: -64.721 where: short stacking energy: -50.127 Base-Backbone interact. energy: -0.432 local terms energy: -83.300308 where: bonds (distance) C4'-P energy: -8.590 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -4.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -136.699222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.699222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.699222 (E_RNA) where: Base-Base interactions energy: -44.237 where: short stacking energy: -42.478 Base-Backbone interact. energy: -0.470 local terms energy: -91.993013 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -6.653 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: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -146.402508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.402508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.402508 (E_RNA) where: Base-Base interactions energy: -69.271 where: short stacking energy: -44.862 Base-Backbone interact. energy: -1.690 local terms energy: -75.441613 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: 2.996 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: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -555.986543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.986543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.986543 (E_RNA) where: Base-Base interactions energy: -392.460 where: short stacking energy: -152.860 Base-Backbone interact. energy: -0.009 local terms energy: -163.517442 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -50.034 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: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -539.214853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.214853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.214853 (E_RNA) where: Base-Base interactions energy: -383.574 where: short stacking energy: -151.938 Base-Backbone interact. energy: -0.003 local terms energy: -155.637107 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -50.491 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: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -543.984293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.984293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.984293 (E_RNA) where: Base-Base interactions energy: -391.772 where: short stacking energy: -153.902 Base-Backbone interact. energy: -0.233 local terms energy: -151.979827 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -548.183860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.183860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.183860 (E_RNA) where: Base-Base interactions energy: -393.878 where: short stacking energy: -154.398 Base-Backbone interact. energy: -0.143 local terms energy: -155.925035 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -542.766343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.766343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.766343 (E_RNA) where: Base-Base interactions energy: -392.027 where: short stacking energy: -149.144 Base-Backbone interact. energy: -0.002 local terms energy: -150.737708 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -510.036045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.036045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.036045 (E_RNA) where: Base-Base interactions energy: -366.893 where: short stacking energy: -136.989 Base-Backbone interact. energy: -0.222 local terms energy: -142.921910 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -264.742735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.742735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.742735 (E_RNA) where: Base-Base interactions energy: -160.707 where: short stacking energy: -69.033 Base-Backbone interact. energy: -0.496 local terms energy: -104.335553 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -10.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -167.893520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.893520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.893520 (E_RNA) where: Base-Base interactions energy: -76.056 where: short stacking energy: -51.496 Base-Backbone interact. energy: -0.269 local terms energy: -91.567657 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -10.219 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: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -151.499613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.499613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.499613 (E_RNA) where: Base-Base interactions energy: -55.967 where: short stacking energy: -28.190 Base-Backbone interact. energy: -1.039 local terms energy: -94.493127 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: 0.977 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: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -138.903848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.903848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.903848 (E_RNA) where: Base-Base interactions energy: -53.785 where: short stacking energy: -36.628 Base-Backbone interact. energy: -0.365 local terms energy: -84.754486 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -6.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -551.750617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.750617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.750617 (E_RNA) where: Base-Base interactions energy: -392.238 where: short stacking energy: -153.686 Base-Backbone interact. energy: -0.010 local terms energy: -159.502855 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -557.605273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.605273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.605273 (E_RNA) where: Base-Base interactions energy: -395.440 where: short stacking energy: -156.850 Base-Backbone interact. energy: -0.035 local terms energy: -162.130517 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -48.994 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: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -538.746351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.746351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.746351 (E_RNA) where: Base-Base interactions energy: -392.865 where: short stacking energy: -148.609 Base-Backbone interact. energy: -0.170 local terms energy: -145.711071 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -535.487066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.487066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.487066 (E_RNA) where: Base-Base interactions energy: -369.348 where: short stacking energy: -139.373 Base-Backbone interact. energy: -0.200 local terms energy: -165.939322 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -532.333343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.333343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.333343 (E_RNA) where: Base-Base interactions energy: -377.094 where: short stacking energy: -147.145 Base-Backbone interact. energy: -0.289 local terms energy: -155.838922 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -521.545496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.545496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.545496 (E_RNA) where: Base-Base interactions energy: -376.264 where: short stacking energy: -148.963 Base-Backbone interact. energy: -0.035 local terms energy: -145.246807 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -47.530 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: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -264.474156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.474156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.474156 (E_RNA) where: Base-Base interactions energy: -144.631 where: short stacking energy: -71.964 Base-Backbone interact. energy: -0.925 local terms energy: -118.918821 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -13.323 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: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -141.478365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.478365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.478365 (E_RNA) where: Base-Base interactions energy: -51.135 where: short stacking energy: -31.210 Base-Backbone interact. energy: -2.494 local terms energy: -87.849439 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -2.716 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: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -140.821660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.821660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.821660 (E_RNA) where: Base-Base interactions energy: -44.557 where: short stacking energy: -39.767 Base-Backbone interact. energy: -0.885 local terms energy: -95.378855 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -12.335 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: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -126.910093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.910093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.910093 (E_RNA) where: Base-Base interactions energy: -41.793 where: short stacking energy: -39.972 Base-Backbone interact. energy: 0.673 local terms energy: -86.392128 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: 6.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -547.901846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.901846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.901846 (E_RNA) where: Base-Base interactions energy: -387.398 where: short stacking energy: -149.527 Base-Backbone interact. energy: -0.166 local terms energy: -160.337847 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -46.126 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: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -549.666208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.666208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.666208 (E_RNA) where: Base-Base interactions energy: -394.741 where: short stacking energy: -153.548 Base-Backbone interact. energy: -0.008 local terms energy: -155.582412 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -539.241329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.241329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.241329 (E_RNA) where: Base-Base interactions energy: -383.204 where: short stacking energy: -150.579 Base-Backbone interact. energy: -0.002 local terms energy: -156.035964 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -536.503918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.503918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.503918 (E_RNA) where: Base-Base interactions energy: -381.190 where: short stacking energy: -149.641 Base-Backbone interact. energy: -0.003 local terms energy: -155.310940 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -50.112 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: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -529.147346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.147346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.147346 (E_RNA) where: Base-Base interactions energy: -383.263 where: short stacking energy: -147.520 Base-Backbone interact. energy: -0.459 local terms energy: -147.186937 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -509.102116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.102116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.102116 (E_RNA) where: Base-Base interactions energy: -369.795 where: short stacking energy: -138.388 Base-Backbone interact. energy: -0.001 local terms energy: -139.716751 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -258.706770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.706770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.706770 (E_RNA) where: Base-Base interactions energy: -162.471 where: short stacking energy: -64.357 Base-Backbone interact. energy: 3.570 local terms energy: -99.805897 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -13.006 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: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -168.198193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.198193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.198193 (E_RNA) where: Base-Base interactions energy: -74.704 where: short stacking energy: -18.817 Base-Backbone interact. energy: -0.560 local terms energy: -92.934065 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: 10.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -143.674323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.674323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.674323 (E_RNA) where: Base-Base interactions energy: -51.625 where: short stacking energy: -21.767 Base-Backbone interact. energy: -1.342 local terms energy: -90.706678 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: 6.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -118.952153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.952153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.952153 (E_RNA) where: Base-Base interactions energy: -45.891 where: short stacking energy: -29.331 Base-Backbone interact. energy: -1.390 local terms energy: -71.671287 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: 6.495 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: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -549.650058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.650058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.650058 (E_RNA) where: Base-Base interactions energy: -380.541 where: short stacking energy: -145.623 Base-Backbone interact. energy: -0.123 local terms energy: -168.985920 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -46.778 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: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -553.745378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.745378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.745378 (E_RNA) where: Base-Base interactions energy: -388.839 where: short stacking energy: -148.866 Base-Backbone interact. energy: -0.030 local terms energy: -164.876930 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -44.831 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: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -540.211650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.211650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.211650 (E_RNA) where: Base-Base interactions energy: -381.681 where: short stacking energy: -152.581 Base-Backbone interact. energy: -0.001 local terms energy: -158.529072 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -536.655889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.655889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.655889 (E_RNA) where: Base-Base interactions energy: -384.081 where: short stacking energy: -152.135 Base-Backbone interact. energy: -0.124 local terms energy: -152.451080 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -515.773222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.773222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.773222 (E_RNA) where: Base-Base interactions energy: -379.893 where: short stacking energy: -140.274 Base-Backbone interact. energy: -0.314 local terms energy: -135.565453 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -42.899 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: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -498.035547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.035547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.035547 (E_RNA) where: Base-Base interactions energy: -367.962 where: short stacking energy: -141.494 Base-Backbone interact. energy: -0.098 local terms energy: -129.976404 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -39.494 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: 133 Temperature: 1.200000 Total energy: -276.419166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.419166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.419166 (E_RNA) where: Base-Base interactions energy: -174.304 where: short stacking energy: -63.784 Base-Backbone interact. energy: 0.073 local terms energy: -102.188230 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -11.588 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: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -140.658245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.658245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.658245 (E_RNA) where: Base-Base interactions energy: -61.173 where: short stacking energy: -33.457 Base-Backbone interact. energy: -0.460 local terms energy: -79.782996 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -143.762393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.762393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.762393 (E_RNA) where: Base-Base interactions energy: -56.945 where: short stacking energy: -48.811 Base-Backbone interact. energy: 0.544 local terms energy: -87.361311 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -3.241 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: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -137.534755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.534755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.534755 (E_RNA) where: Base-Base interactions energy: -44.502 where: short stacking energy: -35.754 Base-Backbone interact. energy: 1.354 local terms energy: -94.387250 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: 6.015 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: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -556.828068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.828068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.828068 (E_RNA) where: Base-Base interactions energy: -387.611 where: short stacking energy: -153.935 Base-Backbone interact. energy: -0.169 local terms energy: -169.047584 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -547.175933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.175933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.175933 (E_RNA) where: Base-Base interactions energy: -388.774 where: short stacking energy: -154.297 Base-Backbone interact. energy: -0.941 local terms energy: -157.461251 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -46.043 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: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -541.011111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.011111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.011111 (E_RNA) where: Base-Base interactions energy: -380.014 where: short stacking energy: -142.258 Base-Backbone interact. energy: 0.161 local terms energy: -161.496844 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -537.250733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.250733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.250733 (E_RNA) where: Base-Base interactions energy: -385.456 where: short stacking energy: -153.426 Base-Backbone interact. energy: -0.001 local terms energy: -151.794524 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.000 (S_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: -518.516516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.516516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.516516 (E_RNA) where: Base-Base interactions energy: -375.784 where: short stacking energy: -152.004 Base-Backbone interact. energy: -0.579 local terms energy: -142.153792 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -47.830 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: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -507.127385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.127385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.127385 (E_RNA) where: Base-Base interactions energy: -357.067 where: short stacking energy: -132.285 Base-Backbone interact. energy: -0.150 local terms energy: -149.910930 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -39.978 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: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -270.093843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.093843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.093843 (E_RNA) where: Base-Base interactions energy: -174.590 where: short stacking energy: -85.391 Base-Backbone interact. energy: -1.324 local terms energy: -94.598551 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -16.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -157.150109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.150109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.150109 (E_RNA) where: Base-Base interactions energy: -61.710 where: short stacking energy: -32.066 Base-Backbone interact. energy: -0.353 local terms energy: -95.087080 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: 1.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -213.075975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.075975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.075975 (E_RNA) where: Base-Base interactions energy: -124.977 where: short stacking energy: -47.870 Base-Backbone interact. energy: -0.588 local terms energy: -87.511361 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -1.857 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: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -127.357787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.357787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.357787 (E_RNA) where: Base-Base interactions energy: -48.089 where: short stacking energy: -36.352 Base-Backbone interact. energy: -1.556 local terms energy: -79.924970 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: 2.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -559.863473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.863473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.863473 (E_RNA) where: Base-Base interactions energy: -401.867 where: short stacking energy: -156.143 Base-Backbone interact. energy: -0.147 local terms energy: -157.850428 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -44.997 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: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -546.059666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.059666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.059666 (E_RNA) where: Base-Base interactions energy: -392.103 where: short stacking energy: -154.584 Base-Backbone interact. energy: 1.744 local terms energy: -155.701387 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -46.851 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: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -544.397702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.397702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.397702 (E_RNA) where: Base-Base interactions energy: -388.025 where: short stacking energy: -149.245 Base-Backbone interact. energy: -0.241 local terms energy: -156.193711 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -528.152651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.152651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.152651 (E_RNA) where: Base-Base interactions energy: -374.866 where: short stacking energy: -146.044 Base-Backbone interact. energy: -0.576 local terms energy: -152.710922 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -523.935739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.935739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.935739 (E_RNA) where: Base-Base interactions energy: -374.798 where: short stacking energy: -145.476 Base-Backbone interact. energy: -0.008 local terms energy: -149.130215 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -497.644863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.644863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.644863 (E_RNA) where: Base-Base interactions energy: -352.669 where: short stacking energy: -137.590 Base-Backbone interact. energy: -0.546 local terms energy: -144.429875 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -41.623 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: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -238.656999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.656999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.656999 (E_RNA) where: Base-Base interactions energy: -145.028 where: short stacking energy: -67.921 Base-Backbone interact. energy: -1.005 local terms energy: -92.624178 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -8.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -282.311076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.311076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.311076 (E_RNA) where: Base-Base interactions energy: -169.391 where: short stacking energy: -74.091 Base-Backbone interact. energy: -1.238 local terms energy: -111.682393 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -15.550 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: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -140.203722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.203722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.203722 (E_RNA) where: Base-Base interactions energy: -59.797 where: short stacking energy: -44.864 Base-Backbone interact. energy: 0.324 local terms energy: -80.730894 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -6.539 tors. eta vs tors. theta energy: 0.722 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: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -142.217683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.217683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.217683 (E_RNA) where: Base-Base interactions energy: -49.222 where: short stacking energy: -41.469 Base-Backbone interact. energy: -0.973 local terms energy: -92.022405 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -564.199444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.199444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.199444 (E_RNA) where: Base-Base interactions energy: -397.348 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.416 local terms energy: -166.434774 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -50.126 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: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -549.668549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.668549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.668549 (E_RNA) where: Base-Base interactions energy: -390.977 where: short stacking energy: -156.213 Base-Backbone interact. energy: -0.013 local terms energy: -158.678852 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -45.457 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: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -540.797940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.797940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.797940 (E_RNA) where: Base-Base interactions energy: -377.850 where: short stacking energy: -144.501 Base-Backbone interact. energy: -0.001 local terms energy: -162.946488 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -546.409191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.409191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.409191 (E_RNA) where: Base-Base interactions energy: -391.959 where: short stacking energy: -151.094 Base-Backbone interact. energy: -0.076 local terms energy: -155.909376 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -508.273236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.273236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.273236 (E_RNA) where: Base-Base interactions energy: -368.768 where: short stacking energy: -142.494 Base-Backbone interact. energy: -0.191 local terms energy: -139.314834 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -43.417 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: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -513.172754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.172754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.172754 (E_RNA) where: Base-Base interactions energy: -370.185 where: short stacking energy: -145.699 Base-Backbone interact. energy: -0.005 local terms energy: -142.982692 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -44.499 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: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -290.614999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.614999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.614999 (E_RNA) where: Base-Base interactions energy: -177.093 where: short stacking energy: -67.142 Base-Backbone interact. energy: -0.711 local terms energy: -112.810743 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -10.930 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: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -241.866368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.866368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.866368 (E_RNA) where: Base-Base interactions energy: -145.148 where: short stacking energy: -64.172 Base-Backbone interact. energy: 0.585 local terms energy: -97.302926 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -14.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -138.663297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.663297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.663297 (E_RNA) where: Base-Base interactions energy: -49.638 where: short stacking energy: -49.175 Base-Backbone interact. energy: -0.507 local terms energy: -88.622548 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -4.444 tors. eta vs tors. theta energy: -3.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -132.859260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.859260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.859260 (E_RNA) where: Base-Base interactions energy: -49.912 where: short stacking energy: -31.635 Base-Backbone interact. energy: -0.288 local terms energy: -82.733554 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: 2.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -568.903475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.903475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.903475 (E_RNA) where: Base-Base interactions energy: -398.969 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.006 local terms energy: -169.928975 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -48.841 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: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -549.633051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.633051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.633051 (E_RNA) where: Base-Base interactions energy: -388.287 where: short stacking energy: -156.288 Base-Backbone interact. energy: 0.281 local terms energy: -162.513579 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -536.102588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.102588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.102588 (E_RNA) where: Base-Base interactions energy: -388.333 where: short stacking energy: -156.719 Base-Backbone interact. energy: -0.003 local terms energy: -148.498394 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -524.751817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.751817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.751817 (E_RNA) where: Base-Base interactions energy: -378.867 where: short stacking energy: -146.937 Base-Backbone interact. energy: -0.127 local terms energy: -145.757393 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -45.290 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: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -535.821194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.821194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.821194 (E_RNA) where: Base-Base interactions energy: -381.144 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.003 local terms energy: -154.674752 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -516.593079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.593079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.593079 (E_RNA) where: Base-Base interactions energy: -368.651 where: short stacking energy: -151.679 Base-Backbone interact. energy: -0.004 local terms energy: -147.938133 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -314.105100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.105100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.105100 (E_RNA) where: Base-Base interactions energy: -211.037 where: short stacking energy: -84.161 Base-Backbone interact. energy: 0.641 local terms energy: -103.709054 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -19.448 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: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -244.613333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.613333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.613333 (E_RNA) where: Base-Base interactions energy: -155.421 where: short stacking energy: -78.284 Base-Backbone interact. energy: -0.729 local terms energy: -88.463417 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -9.570 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: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -133.655991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.655991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.655991 (E_RNA) where: Base-Base interactions energy: -46.576 where: short stacking energy: -40.593 Base-Backbone interact. energy: -0.527 local terms energy: -87.887280 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: 1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -129.858005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.858005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.858005 (E_RNA) where: Base-Base interactions energy: -46.455 where: short stacking energy: -25.161 Base-Backbone interact. energy: -0.670 local terms energy: -83.678291 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -0.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -562.472860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.472860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.472860 (E_RNA) where: Base-Base interactions energy: -399.087 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.065 local terms energy: -163.320372 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -546.535723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.535723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.535723 (E_RNA) where: Base-Base interactions energy: -393.895 where: short stacking energy: -155.659 Base-Backbone interact. energy: -0.006 local terms energy: -153.646684 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -540.879843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.879843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.879843 (E_RNA) where: Base-Base interactions energy: -380.224 where: short stacking energy: -151.214 Base-Backbone interact. energy: -0.411 local terms energy: -160.244946 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -521.057547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.057547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.057547 (E_RNA) where: Base-Base interactions energy: -377.614 where: short stacking energy: -148.490 Base-Backbone interact. energy: -0.347 local terms energy: -143.096602 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -524.416583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.416583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.416583 (E_RNA) where: Base-Base interactions energy: -375.395 where: short stacking energy: -150.692 Base-Backbone interact. energy: -0.001 local terms energy: -149.020561 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -47.062 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: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -518.222117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.222117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.222117 (E_RNA) where: Base-Base interactions energy: -363.580 where: short stacking energy: -141.563 Base-Backbone interact. energy: -0.138 local terms energy: -155.640939 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -349.710651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.710651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.710651 (E_RNA) where: Base-Base interactions energy: -228.115 where: short stacking energy: -93.413 Base-Backbone interact. energy: -0.354 local terms energy: -121.241447 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -29.253 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: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -259.710366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.710366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.710366 (E_RNA) where: Base-Base interactions energy: -160.101 where: short stacking energy: -56.990 Base-Backbone interact. energy: -0.517 local terms energy: -99.092614 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -5.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -136.957576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.957576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.957576 (E_RNA) where: Base-Base interactions energy: -51.128 where: short stacking energy: -32.437 Base-Backbone interact. energy: -2.097 local terms energy: -83.733226 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: 2.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -139.114674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.114674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.114674 (E_RNA) where: Base-Base interactions energy: -51.884 where: short stacking energy: -36.615 Base-Backbone interact. energy: -0.404 local terms energy: -87.142651 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -0.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -554.015129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.015129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.015129 (E_RNA) where: Base-Base interactions energy: -392.706 where: short stacking energy: -158.189 Base-Backbone interact. energy: -0.222 local terms energy: -161.087264 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -548.471450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.471450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.471450 (E_RNA) where: Base-Base interactions energy: -385.515 where: short stacking energy: -149.981 Base-Backbone interact. energy: -0.000 local terms energy: -162.956381 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -529.818569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.818569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.818569 (E_RNA) where: Base-Base interactions energy: -379.486 where: short stacking energy: -150.522 Base-Backbone interact. energy: -0.005 local terms energy: -150.328097 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -48.167 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: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -529.642043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.642043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.642043 (E_RNA) where: Base-Base interactions energy: -384.836 where: short stacking energy: -142.470 Base-Backbone interact. energy: -0.244 local terms energy: -144.562246 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -45.622 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: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -518.510186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.510186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.510186 (E_RNA) where: Base-Base interactions energy: -371.657 where: short stacking energy: -143.835 Base-Backbone interact. energy: -0.025 local terms energy: -146.827597 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -514.360018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.360018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.360018 (E_RNA) where: Base-Base interactions energy: -366.091 where: short stacking energy: -145.443 Base-Backbone interact. energy: -0.415 local terms energy: -147.854687 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -49.556 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: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -341.978551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.978551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.978551 (E_RNA) where: Base-Base interactions energy: -229.054 where: short stacking energy: -102.455 Base-Backbone interact. energy: -0.289 local terms energy: -112.636159 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -23.535 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: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -227.686558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.686558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.686558 (E_RNA) where: Base-Base interactions energy: -129.790 where: short stacking energy: -58.226 Base-Backbone interact. energy: 0.616 local terms energy: -98.512797 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -7.666 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: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -128.631623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.631623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.631623 (E_RNA) where: Base-Base interactions energy: -51.457 where: short stacking energy: -34.025 Base-Backbone interact. energy: -0.788 local terms energy: -76.386739 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: 5.520 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: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -122.860657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.860657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.860657 (E_RNA) where: Base-Base interactions energy: -32.865 where: short stacking energy: -24.628 Base-Backbone interact. energy: -1.110 local terms energy: -88.885639 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: 0.973 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: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -560.005071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.005071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.005071 (E_RNA) where: Base-Base interactions energy: -405.084 where: short stacking energy: -163.307 Base-Backbone interact. energy: 0.314 local terms energy: -155.235214 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -47.472 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: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -546.100805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.100805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.100805 (E_RNA) where: Base-Base interactions energy: -389.027 where: short stacking energy: -150.378 Base-Backbone interact. energy: -0.175 local terms energy: -156.898766 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -543.330332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.330332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.330332 (E_RNA) where: Base-Base interactions energy: -380.332 where: short stacking energy: -154.770 Base-Backbone interact. energy: -0.346 local terms energy: -162.652398 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -47.531 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: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -525.884583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.884583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.884583 (E_RNA) where: Base-Base interactions energy: -376.192 where: short stacking energy: -144.039 Base-Backbone interact. energy: -0.028 local terms energy: -149.664161 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -513.224319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.224319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.224319 (E_RNA) where: Base-Base interactions energy: -361.410 where: short stacking energy: -135.128 Base-Backbone interact. energy: -0.216 local terms energy: -151.598387 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -517.928198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.928198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.928198 (E_RNA) where: Base-Base interactions energy: -361.278 where: short stacking energy: -141.717 Base-Backbone interact. energy: -0.001 local terms energy: -156.649193 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -44.756 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: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -338.814268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.814268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.814268 (E_RNA) where: Base-Base interactions energy: -231.809 where: short stacking energy: -104.337 Base-Backbone interact. energy: 0.356 local terms energy: -107.592517 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -228.189019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.189019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.189019 (E_RNA) where: Base-Base interactions energy: -125.258 where: short stacking energy: -67.017 Base-Backbone interact. energy: -0.554 local terms energy: -102.377407 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -17.236 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: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -133.155766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.155766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.155766 (E_RNA) where: Base-Base interactions energy: -49.499 where: short stacking energy: -36.538 Base-Backbone interact. energy: -0.048 local terms energy: -83.608337 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: 3.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -140.018171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.018171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.018171 (E_RNA) where: Base-Base interactions energy: -63.113 where: short stacking energy: -31.349 Base-Backbone interact. energy: -0.921 local terms energy: -75.983690 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: 2.321 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: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -557.863215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.863215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.863215 (E_RNA) where: Base-Base interactions energy: -405.575 where: short stacking energy: -154.342 Base-Backbone interact. energy: 0.807 local terms energy: -153.473596 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -546.486894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.486894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.486894 (E_RNA) where: Base-Base interactions energy: -387.308 where: short stacking energy: -156.991 Base-Backbone interact. energy: -0.042 local terms energy: -159.137191 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -46.966 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: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -546.936518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.936518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.936518 (E_RNA) where: Base-Base interactions energy: -385.873 where: short stacking energy: -152.257 Base-Backbone interact. energy: -0.040 local terms energy: -161.213753 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -531.329332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.329332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.329332 (E_RNA) where: Base-Base interactions energy: -375.093 where: short stacking energy: -147.898 Base-Backbone interact. energy: -0.002 local terms energy: -156.234454 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -46.667 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: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -516.902639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.902639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.902639 (E_RNA) where: Base-Base interactions energy: -366.778 where: short stacking energy: -145.768 Base-Backbone interact. energy: -0.337 local terms energy: -149.787093 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -47.397 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: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -518.030586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.030586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.030586 (E_RNA) where: Base-Base interactions energy: -375.090 where: short stacking energy: -143.905 Base-Backbone interact. energy: -0.085 local terms energy: -142.855900 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -45.849 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: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -344.092997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.092997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.092997 (E_RNA) where: Base-Base interactions energy: -224.689 where: short stacking energy: -89.139 Base-Backbone interact. energy: -0.430 local terms energy: -118.974129 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -17.307 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: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -236.794568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.794568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.794568 (E_RNA) where: Base-Base interactions energy: -132.963 where: short stacking energy: -64.707 Base-Backbone interact. energy: -0.173 local terms energy: -103.658564 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -12.184 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: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -161.830478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.830478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.830478 (E_RNA) where: Base-Base interactions energy: -76.223 where: short stacking energy: -48.027 Base-Backbone interact. energy: -0.557 local terms energy: -85.051021 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -4.554 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: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -126.211071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.211071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.211071 (E_RNA) where: Base-Base interactions energy: -45.614 where: short stacking energy: -36.720 Base-Backbone interact. energy: -1.159 local terms energy: -79.438795 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: 5.368 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: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -556.224362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.224362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.224362 (E_RNA) where: Base-Base interactions energy: -397.431 where: short stacking energy: -163.005 Base-Backbone interact. energy: -0.154 local terms energy: -159.279638 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -547.767146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.767146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.767146 (E_RNA) where: Base-Base interactions energy: -387.827 where: short stacking energy: -154.259 Base-Backbone interact. energy: -0.014 local terms energy: -159.926354 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -46.201 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: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -534.262594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.262594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.262594 (E_RNA) where: Base-Base interactions energy: -379.021 where: short stacking energy: -149.905 Base-Backbone interact. energy: -0.011 local terms energy: -155.887846 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -535.971322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.971322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.971322 (E_RNA) where: Base-Base interactions energy: -385.037 where: short stacking energy: -156.501 Base-Backbone interact. energy: -0.013 local terms energy: -150.921107 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -521.577905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.577905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.577905 (E_RNA) where: Base-Base interactions energy: -371.798 where: short stacking energy: -143.450 Base-Backbone interact. energy: -0.002 local terms energy: -149.778183 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -518.134815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.134815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.134815 (E_RNA) where: Base-Base interactions energy: -370.885 where: short stacking energy: -145.222 Base-Backbone interact. energy: 0.341 local terms energy: -147.590939 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -44.978 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: 142 Temperature: 1.200000 Total energy: -346.321922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.321922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.321922 (E_RNA) where: Base-Base interactions energy: -229.117 where: short stacking energy: -92.967 Base-Backbone interact. energy: -0.414 local terms energy: -116.790720 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -21.659 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: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -237.295742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.295742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.295742 (E_RNA) where: Base-Base interactions energy: -136.848 where: short stacking energy: -58.081 Base-Backbone interact. energy: 0.877 local terms energy: -101.401680 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -6.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -134.344869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.344869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.344869 (E_RNA) where: Base-Base interactions energy: -35.761 where: short stacking energy: -29.045 Base-Backbone interact. energy: 1.022 local terms energy: -99.605472 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -2.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -127.920209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.920209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.920209 (E_RNA) where: Base-Base interactions energy: -53.242 where: short stacking energy: -27.263 Base-Backbone interact. energy: 1.441 local terms energy: -76.119820 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: 6.947 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: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -554.952693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.952693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.952693 (E_RNA) where: Base-Base interactions energy: -394.991 where: short stacking energy: -152.760 Base-Backbone interact. energy: -0.000 local terms energy: -162.351188 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.390 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -554.147424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.147424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.147424 (E_RNA) where: Base-Base interactions energy: -394.068 where: short stacking energy: -156.958 Base-Backbone interact. energy: -0.001 local terms energy: -160.078515 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -543.989996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.989996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.989996 (E_RNA) where: Base-Base interactions energy: -384.105 where: short stacking energy: -144.276 Base-Backbone interact. energy: -0.004 local terms energy: -159.981630 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -527.739497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.739497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.739497 (E_RNA) where: Base-Base interactions energy: -379.800 where: short stacking energy: -151.161 Base-Backbone interact. energy: -0.001 local terms energy: -147.938844 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -47.544 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: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -523.354650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.354650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.354650 (E_RNA) where: Base-Base interactions energy: -369.515 where: short stacking energy: -141.309 Base-Backbone interact. energy: -0.280 local terms energy: -153.559861 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -46.027 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: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -496.670560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.670560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.670560 (E_RNA) where: Base-Base interactions energy: -351.468 where: short stacking energy: -133.710 Base-Backbone interact. energy: -0.176 local terms energy: -145.026419 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -345.678386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.678386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.678386 (E_RNA) where: Base-Base interactions energy: -240.293 where: short stacking energy: -103.103 Base-Backbone interact. energy: -0.359 local terms energy: -105.026251 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -226.077625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.077625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.077625 (E_RNA) where: Base-Base interactions energy: -124.416 where: short stacking energy: -55.355 Base-Backbone interact. energy: -0.414 local terms energy: -101.278423 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -19.833 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: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -141.400471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.400471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.400471 (E_RNA) where: Base-Base interactions energy: -44.916 where: short stacking energy: -27.491 Base-Backbone interact. energy: -1.940 local terms energy: -94.544398 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -4.327 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: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -118.228218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.228218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.228218 (E_RNA) where: Base-Base interactions energy: -44.048 where: short stacking energy: -28.318 Base-Backbone interact. energy: -0.679 local terms energy: -73.500812 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: 2.037 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: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -549.817824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.817824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.817824 (E_RNA) where: Base-Base interactions energy: -389.460 where: short stacking energy: -154.352 Base-Backbone interact. energy: -0.411 local terms energy: -159.947114 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -48.157 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: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -560.664038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.664038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.664038 (E_RNA) where: Base-Base interactions energy: -396.757 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.001 local terms energy: -163.905266 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -533.082920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.082920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.082920 (E_RNA) where: Base-Base interactions energy: -388.734 where: short stacking energy: -158.521 Base-Backbone interact. energy: -0.043 local terms energy: -144.306043 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -46.265 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: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -537.359691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.359691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.359691 (E_RNA) where: Base-Base interactions energy: -376.943 where: short stacking energy: -151.411 Base-Backbone interact. energy: -0.025 local terms energy: -160.391478 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -522.162109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.162109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.162109 (E_RNA) where: Base-Base interactions energy: -376.055 where: short stacking energy: -144.508 Base-Backbone interact. energy: -0.021 local terms energy: -146.085334 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -514.743674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.743674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.743674 (E_RNA) where: Base-Base interactions energy: -367.630 where: short stacking energy: -145.092 Base-Backbone interact. energy: -0.008 local terms energy: -147.105482 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -344.241654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.241654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.241654 (E_RNA) where: Base-Base interactions energy: -223.860 where: short stacking energy: -81.360 Base-Backbone interact. energy: -0.406 local terms energy: -119.974976 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -222.616140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.616140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.616140 (E_RNA) where: Base-Base interactions energy: -129.673 where: short stacking energy: -68.384 Base-Backbone interact. energy: -0.216 local terms energy: -92.727148 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -11.668 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: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -149.761506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.761506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.761506 (E_RNA) where: Base-Base interactions energy: -54.895 where: short stacking energy: -48.303 Base-Backbone interact. energy: -0.337 local terms energy: -94.529259 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -1.422 tors. eta vs tors. theta energy: -12.726 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: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -130.973753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.973753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.973753 (E_RNA) where: Base-Base interactions energy: -49.076 where: short stacking energy: -45.909 Base-Backbone interact. energy: -0.374 local terms energy: -81.827664 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: 2.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -552.399025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.399025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.399025 (E_RNA) where: Base-Base interactions energy: -388.817 where: short stacking energy: -151.241 Base-Backbone interact. energy: -0.747 local terms energy: -162.834587 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -550.120015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.120015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.120015 (E_RNA) where: Base-Base interactions energy: -388.448 where: short stacking energy: -151.902 Base-Backbone interact. energy: -0.003 local terms energy: -161.668674 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -46.757 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: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -537.224237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.224237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.224237 (E_RNA) where: Base-Base interactions energy: -384.431 where: short stacking energy: -154.149 Base-Backbone interact. energy: 0.597 local terms energy: -153.389528 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -47.588 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: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -528.961762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.961762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.961762 (E_RNA) where: Base-Base interactions energy: -378.142 where: short stacking energy: -151.149 Base-Backbone interact. energy: -0.001 local terms energy: -150.818495 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -530.392641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.392641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.392641 (E_RNA) where: Base-Base interactions energy: -374.755 where: short stacking energy: -141.749 Base-Backbone interact. energy: -0.001 local terms energy: -155.636874 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -46.132 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: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -508.861296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.861296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.861296 (E_RNA) where: Base-Base interactions energy: -364.196 where: short stacking energy: -141.848 Base-Backbone interact. energy: -0.349 local terms energy: -144.797930 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -350.305000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.305000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.305000 (E_RNA) where: Base-Base interactions energy: -234.059 where: short stacking energy: -87.236 Base-Backbone interact. energy: -1.075 local terms energy: -115.171172 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -20.590 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: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -223.471096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.471096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.471096 (E_RNA) where: Base-Base interactions energy: -131.132 where: short stacking energy: -68.114 Base-Backbone interact. energy: -0.162 local terms energy: -92.652759 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -13.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -145.622557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.622557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.622557 (E_RNA) where: Base-Base interactions energy: -45.255 where: short stacking energy: -44.928 Base-Backbone interact. energy: -0.595 local terms energy: -99.773091 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -17.717 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: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -132.744188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.744188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.744188 (E_RNA) where: Base-Base interactions energy: -45.191 where: short stacking energy: -35.013 Base-Backbone interact. energy: -1.011 local terms energy: -86.541343 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -558.833665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.833665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.833665 (E_RNA) where: Base-Base interactions energy: -399.158 where: short stacking energy: -159.971 Base-Backbone interact. energy: -0.001 local terms energy: -159.675259 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -49.098 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: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -544.845988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.845988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.845988 (E_RNA) where: Base-Base interactions energy: -396.102 where: short stacking energy: -154.468 Base-Backbone interact. energy: -0.001 local terms energy: -148.742447 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -46.191 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: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -547.937540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.937540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.937540 (E_RNA) where: Base-Base interactions energy: -391.166 where: short stacking energy: -151.926 Base-Backbone interact. energy: -0.011 local terms energy: -156.760589 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -48.724 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: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -535.606049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.606049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.606049 (E_RNA) where: Base-Base interactions energy: -387.856 where: short stacking energy: -147.145 Base-Backbone interact. energy: -0.032 local terms energy: -147.717316 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -44.925 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: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -521.196107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.196107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.196107 (E_RNA) where: Base-Base interactions energy: -375.606 where: short stacking energy: -144.187 Base-Backbone interact. energy: -0.003 local terms energy: -145.587701 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -519.338704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.338704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.338704 (E_RNA) where: Base-Base interactions energy: -365.966 where: short stacking energy: -147.469 Base-Backbone interact. energy: -0.370 local terms energy: -153.002822 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -339.257993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.257993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.257993 (E_RNA) where: Base-Base interactions energy: -215.079 where: short stacking energy: -83.754 Base-Backbone interact. energy: -0.511 local terms energy: -123.667554 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -17.213 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: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -211.682734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.682734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.682734 (E_RNA) where: Base-Base interactions energy: -100.810 where: short stacking energy: -58.377 Base-Backbone interact. energy: -0.099 local terms energy: -111.012504 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -19.198 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: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -130.256375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.256375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.256375 (E_RNA) where: Base-Base interactions energy: -42.214 where: short stacking energy: -28.224 Base-Backbone interact. energy: -1.754 local terms energy: -86.844660 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: 5.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -122.566645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.566645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.566645 (E_RNA) where: Base-Base interactions energy: -39.580 where: short stacking energy: -33.296 Base-Backbone interact. energy: 1.629 local terms energy: -87.673860 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -0.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -560.602127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.602127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.602127 (E_RNA) where: Base-Base interactions energy: -398.409 where: short stacking energy: -158.611 Base-Backbone interact. energy: -0.005 local terms energy: -162.187478 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -48.454 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: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -552.844116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.844116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.844116 (E_RNA) where: Base-Base interactions energy: -392.971 where: short stacking energy: -151.052 Base-Backbone interact. energy: -0.000 local terms energy: -161.365976 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -532.433302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.433302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.433302 (E_RNA) where: Base-Base interactions energy: -385.720 where: short stacking energy: -144.460 Base-Backbone interact. energy: -0.102 local terms energy: -146.611596 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -537.836154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.836154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.836154 (E_RNA) where: Base-Base interactions energy: -383.124 where: short stacking energy: -148.363 Base-Backbone interact. energy: 0.989 local terms energy: -155.701790 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -47.944 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: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -531.945725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.945725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.945725 (E_RNA) where: Base-Base interactions energy: -373.391 where: short stacking energy: -146.364 Base-Backbone interact. energy: -0.093 local terms energy: -158.461884 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -49.801 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: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -514.622335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.622335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.622335 (E_RNA) where: Base-Base interactions energy: -378.170 where: short stacking energy: -144.828 Base-Backbone interact. energy: 1.306 local terms energy: -137.758413 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -40.599 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: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -355.436480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.436480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.436480 (E_RNA) where: Base-Base interactions energy: -242.400 where: short stacking energy: -103.512 Base-Backbone interact. energy: -0.438 local terms energy: -112.599024 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -21.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -131.374604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.374604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.374604 (E_RNA) where: Base-Base interactions energy: -39.598 where: short stacking energy: -31.924 Base-Backbone interact. energy: -0.266 local terms energy: -91.510528 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: 0.563 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: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -171.758183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.758183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.758183 (E_RNA) where: Base-Base interactions energy: -91.349 where: short stacking energy: -51.390 Base-Backbone interact. energy: -0.803 local terms energy: -79.606335 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: 2.627 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: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -128.038430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.038430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.038430 (E_RNA) where: Base-Base interactions energy: -57.594 where: short stacking energy: -21.017 Base-Backbone interact. energy: -0.638 local terms energy: -69.806804 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: 9.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -553.624849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.624849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.624849 (E_RNA) where: Base-Base interactions energy: -391.641 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.007 local terms energy: -161.977290 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -47.988 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: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -543.936752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.936752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.936752 (E_RNA) where: Base-Base interactions energy: -397.140 where: short stacking energy: -155.657 Base-Backbone interact. energy: -0.071 local terms energy: -147.620810 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -545.699269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.699269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.699269 (E_RNA) where: Base-Base interactions energy: -382.075 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.201 local terms energy: -163.423693 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -49.134 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: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -520.941963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.941963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.941963 (E_RNA) where: Base-Base interactions energy: -369.762 where: short stacking energy: -141.646 Base-Backbone interact. energy: -0.616 local terms energy: -150.564083 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -43.732 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: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -539.438092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.438092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.438092 (E_RNA) where: Base-Base interactions energy: -382.490 where: short stacking energy: -152.257 Base-Backbone interact. energy: -0.010 local terms energy: -156.937912 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -46.977 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: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -517.366076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.366076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.366076 (E_RNA) where: Base-Base interactions energy: -370.190 where: short stacking energy: -137.289 Base-Backbone interact. energy: -0.257 local terms energy: -146.919554 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -48.662 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: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -329.369360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.369360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.369360 (E_RNA) where: Base-Base interactions energy: -226.005 where: short stacking energy: -89.567 Base-Backbone interact. energy: -0.693 local terms energy: -102.671782 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -11.639 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: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -138.264450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.264450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.264450 (E_RNA) where: Base-Base interactions energy: -42.601 where: short stacking energy: -37.851 Base-Backbone interact. energy: -1.510 local terms energy: -95.793587 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -16.064 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: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -134.387723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.387723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.387723 (E_RNA) where: Base-Base interactions energy: -48.110 where: short stacking energy: -44.009 Base-Backbone interact. energy: 1.002 local terms energy: -87.279363 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -0.682 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: 148 Temperature: 1.350000 Total energy: -150.696218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.696218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.696218 (E_RNA) where: Base-Base interactions energy: -60.178 where: short stacking energy: -38.829 Base-Backbone interact. energy: -0.192 local terms energy: -91.065618 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -2.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -567.260499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.260499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.260499 (E_RNA) where: Base-Base interactions energy: -398.344 where: short stacking energy: -159.820 Base-Backbone interact. energy: -0.002 local terms energy: -168.914837 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -49.998 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: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -546.240188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.240188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.240188 (E_RNA) where: Base-Base interactions energy: -389.502 where: short stacking energy: -152.106 Base-Backbone interact. energy: -0.047 local terms energy: -158.570357 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -527.807973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.807973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.807973 (E_RNA) where: Base-Base interactions energy: -371.068 where: short stacking energy: -136.494 Base-Backbone interact. energy: -0.903 local terms energy: -155.837415 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -45.137 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: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -545.143219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.143219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.143219 (E_RNA) where: Base-Base interactions energy: -390.237 where: short stacking energy: -159.198 Base-Backbone interact. energy: -0.001 local terms energy: -155.398078 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -534.793089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.793089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.793089 (E_RNA) where: Base-Base interactions energy: -380.263 where: short stacking energy: -148.052 Base-Backbone interact. energy: -0.004 local terms energy: -154.526304 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -47.038 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: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -516.832993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.832993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.832993 (E_RNA) where: Base-Base interactions energy: -361.877 where: short stacking energy: -140.330 Base-Backbone interact. energy: -0.215 local terms energy: -156.559252 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -323.161319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.161319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.161319 (E_RNA) where: Base-Base interactions energy: -218.245 where: short stacking energy: -88.285 Base-Backbone interact. energy: 0.303 local terms energy: -105.219233 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -16.765 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: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -145.402771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.402771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.402771 (E_RNA) where: Base-Base interactions energy: -42.051 where: short stacking energy: -41.508 Base-Backbone interact. energy: -0.181 local terms energy: -103.304299 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -0.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -134.443777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.443777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.443777 (E_RNA) where: Base-Base interactions energy: -51.986 where: short stacking energy: -38.198 Base-Backbone interact. energy: 0.102 local terms energy: -84.110640 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -129.546940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.546940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.546940 (E_RNA) where: Base-Base interactions energy: -41.658 where: short stacking energy: -42.230 Base-Backbone interact. energy: -0.279 local terms energy: -88.400718 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -549.652844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.652844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.652844 (E_RNA) where: Base-Base interactions energy: -387.307 where: short stacking energy: -151.195 Base-Backbone interact. energy: -0.072 local terms energy: -162.385734 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -551.410456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.410456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.410456 (E_RNA) where: Base-Base interactions energy: -389.745 where: short stacking energy: -153.634 Base-Backbone interact. energy: -0.643 local terms energy: -161.023284 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -542.314835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.314835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.314835 (E_RNA) where: Base-Base interactions energy: -378.929 where: short stacking energy: -145.782 Base-Backbone interact. energy: -0.165 local terms energy: -163.335247 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -539.455045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.455045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.455045 (E_RNA) where: Base-Base interactions energy: -385.801 where: short stacking energy: -153.831 Base-Backbone interact. energy: -0.296 local terms energy: -153.789200 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -523.692488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.692488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.692488 (E_RNA) where: Base-Base interactions energy: -383.791 where: short stacking energy: -148.656 Base-Backbone interact. energy: -0.012 local terms energy: -139.890045 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -45.801 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: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -533.494848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.494848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.494848 (E_RNA) where: Base-Base interactions energy: -382.323 where: short stacking energy: -154.034 Base-Backbone interact. energy: 1.032 local terms energy: -152.204308 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -350.877749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.877749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.877749 (E_RNA) where: Base-Base interactions energy: -236.967 where: short stacking energy: -101.607 Base-Backbone interact. energy: -0.640 local terms energy: -113.270051 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -26.511 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: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -156.635210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.635210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.635210 (E_RNA) where: Base-Base interactions energy: -66.231 where: short stacking energy: -55.514 Base-Backbone interact. energy: -0.079 local terms energy: -92.167041 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -6.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -144.055727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.055727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.055727 (E_RNA) where: Base-Base interactions energy: -52.384 where: short stacking energy: -51.689 Base-Backbone interact. energy: 0.045 local terms energy: -91.717520 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -8.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -125.747114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.747114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.747114 (E_RNA) where: Base-Base interactions energy: -43.990 where: short stacking energy: -40.483 Base-Backbone interact. energy: -0.474 local terms energy: -81.283234 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: 5.030 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: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -559.117009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.117009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.117009 (E_RNA) where: Base-Base interactions energy: -396.332 where: short stacking energy: -156.093 Base-Backbone interact. energy: -0.006 local terms energy: -163.625890 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -548.871592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.871592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.871592 (E_RNA) where: Base-Base interactions energy: -393.942 where: short stacking energy: -153.010 Base-Backbone interact. energy: -0.124 local terms energy: -154.805728 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -46.669 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: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -546.012477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.012477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.012477 (E_RNA) where: Base-Base interactions energy: -387.379 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.001 local terms energy: -158.632698 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -47.606 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: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -531.738730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.738730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.738730 (E_RNA) where: Base-Base interactions energy: -383.197 where: short stacking energy: -151.102 Base-Backbone interact. energy: -0.461 local terms energy: -148.080488 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -44.615 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: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -527.420796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.420796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.420796 (E_RNA) where: Base-Base interactions energy: -379.416 where: short stacking energy: -143.579 Base-Backbone interact. energy: -0.001 local terms energy: -148.004268 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -519.887693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.887693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.887693 (E_RNA) where: Base-Base interactions energy: -382.361 where: short stacking energy: -153.256 Base-Backbone interact. energy: -0.000 local terms energy: -137.526700 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -367.613517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.613517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.613517 (E_RNA) where: Base-Base interactions energy: -239.819 where: short stacking energy: -95.298 Base-Backbone interact. energy: -0.609 local terms energy: -127.185552 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -25.966 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: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -140.564052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.564052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.564052 (E_RNA) where: Base-Base interactions energy: -58.094 where: short stacking energy: -38.797 Base-Backbone interact. energy: 0.630 local terms energy: -83.146669 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -0.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -134.202066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.202066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.202066 (E_RNA) where: Base-Base interactions energy: -45.882 where: short stacking energy: -28.489 Base-Backbone interact. energy: 1.274 local terms energy: -89.594242 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: 5.957 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: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -150.064469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.064469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.064469 (E_RNA) where: Base-Base interactions energy: -66.271 where: short stacking energy: -49.150 Base-Backbone interact. energy: 0.963 local terms energy: -84.756442 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -1.965 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: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -554.203196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.203196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.203196 (E_RNA) where: Base-Base interactions energy: -394.530 where: short stacking energy: -151.710 Base-Backbone interact. energy: -0.593 local terms energy: -159.080773 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -547.636311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.636311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.636311 (E_RNA) where: Base-Base interactions energy: -388.759 where: short stacking energy: -153.634 Base-Backbone interact. energy: -0.003 local terms energy: -158.874745 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -49.760 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: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -543.396981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.396981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.396981 (E_RNA) where: Base-Base interactions energy: -385.862 where: short stacking energy: -151.620 Base-Backbone interact. energy: -0.242 local terms energy: -157.587871 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -534.662988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.662988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.662988 (E_RNA) where: Base-Base interactions energy: -382.195 where: short stacking energy: -151.154 Base-Backbone interact. energy: -0.066 local terms energy: -152.402002 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -529.670368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.670368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.670368 (E_RNA) where: Base-Base interactions energy: -381.506 where: short stacking energy: -153.170 Base-Backbone interact. energy: -0.018 local terms energy: -148.146065 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -48.887 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: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -506.747443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.747443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.747443 (E_RNA) where: Base-Base interactions energy: -364.921 where: short stacking energy: -150.698 Base-Backbone interact. energy: 0.988 local terms energy: -142.814511 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -47.888 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: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -340.612420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.612420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.612420 (E_RNA) where: Base-Base interactions energy: -218.992 where: short stacking energy: -92.881 Base-Backbone interact. energy: -1.175 local terms energy: -120.445760 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -22.157 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: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -153.379856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.379856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.379856 (E_RNA) where: Base-Base interactions energy: -51.188 where: short stacking energy: -46.734 Base-Backbone interact. energy: -0.441 local terms energy: -101.750849 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -6.346 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: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -188.257489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.257489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.257489 (E_RNA) where: Base-Base interactions energy: -103.654 where: short stacking energy: -53.209 Base-Backbone interact. energy: 3.183 local terms energy: -87.860624 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -118.796435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.796435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.796435 (E_RNA) where: Base-Base interactions energy: -38.602 where: short stacking energy: -35.479 Base-Backbone interact. energy: 0.326 local terms energy: -80.520673 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -1.425 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: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -554.470437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.470437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.470437 (E_RNA) where: Base-Base interactions energy: -392.809 where: short stacking energy: -154.940 Base-Backbone interact. energy: -1.170 local terms energy: -161.396153 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -543.216227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.216227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.216227 (E_RNA) where: Base-Base interactions energy: -391.860 where: short stacking energy: -148.400 Base-Backbone interact. energy: -0.190 local terms energy: -152.117416 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -542.637735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.637735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.637735 (E_RNA) where: Base-Base interactions energy: -386.749 where: short stacking energy: -157.383 Base-Backbone interact. energy: -0.001 local terms energy: -155.887205 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -532.979689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.979689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.979689 (E_RNA) where: Base-Base interactions energy: -374.261 where: short stacking energy: -141.190 Base-Backbone interact. energy: -0.404 local terms energy: -158.315104 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -46.796 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: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -525.058842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.058842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.058842 (E_RNA) where: Base-Base interactions energy: -379.082 where: short stacking energy: -149.525 Base-Backbone interact. energy: -0.001 local terms energy: -145.976161 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -499.134948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.134948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.134948 (E_RNA) where: Base-Base interactions energy: -352.509 where: short stacking energy: -135.247 Base-Backbone interact. energy: -0.002 local terms energy: -146.623890 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -360.223318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.223318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.223318 (E_RNA) where: Base-Base interactions energy: -229.291 where: short stacking energy: -104.297 Base-Backbone interact. energy: -0.149 local terms energy: -130.783692 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -27.879 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: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -199.363472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.363472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.363472 (E_RNA) where: Base-Base interactions energy: -96.163 where: short stacking energy: -50.660 Base-Backbone interact. energy: 0.588 local terms energy: -103.788444 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -10.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -133.015812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.015812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.015812 (E_RNA) where: Base-Base interactions energy: -49.681 where: short stacking energy: -38.649 Base-Backbone interact. energy: 2.740 local terms energy: -86.074777 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: 7.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -122.624311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.624311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.624311 (E_RNA) where: Base-Base interactions energy: -53.436 where: short stacking energy: -48.051 Base-Backbone interact. energy: -0.208 local terms energy: -68.980233 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -4.312 tors. eta vs tors. theta energy: 1.105 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: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -552.052216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.052216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.052216 (E_RNA) where: Base-Base interactions energy: -398.207 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.005 local terms energy: -155.389176 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -541.543696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.543696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.543696 (E_RNA) where: Base-Base interactions energy: -389.250 where: short stacking energy: -151.250 Base-Backbone interact. energy: -0.308 local terms energy: -152.442587 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -43.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -547.410858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.410858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.410858 (E_RNA) where: Base-Base interactions energy: -387.186 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.004 local terms energy: -160.220956 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -49.368 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: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -529.326578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.326578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.326578 (E_RNA) where: Base-Base interactions energy: -374.939 where: short stacking energy: -147.967 Base-Backbone interact. energy: -0.003 local terms energy: -154.384560 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -524.757701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.757701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.757701 (E_RNA) where: Base-Base interactions energy: -374.556 where: short stacking energy: -140.480 Base-Backbone interact. energy: -0.012 local terms energy: -150.189085 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -44.633 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: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -529.331260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.331260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.331260 (E_RNA) where: Base-Base interactions energy: -379.130 where: short stacking energy: -142.402 Base-Backbone interact. energy: -0.042 local terms energy: -150.159374 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -45.123 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: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -350.354009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.354009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.354009 (E_RNA) where: Base-Base interactions energy: -231.213 where: short stacking energy: -91.530 Base-Backbone interact. energy: 0.558 local terms energy: -119.698847 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -193.002818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.002818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.002818 (E_RNA) where: Base-Base interactions energy: -104.788 where: short stacking energy: -65.172 Base-Backbone interact. energy: -0.522 local terms energy: -87.692962 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -4.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -127.518722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.518722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.518722 (E_RNA) where: Base-Base interactions energy: -30.495 where: short stacking energy: -22.961 Base-Backbone interact. energy: -0.779 local terms energy: -96.244501 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -131.752812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.752812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.752812 (E_RNA) where: Base-Base interactions energy: -51.776 where: short stacking energy: -42.071 Base-Backbone interact. energy: -0.619 local terms energy: -79.725652 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: 3.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -548.922234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.922234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.922234 (E_RNA) where: Base-Base interactions energy: -389.180 where: short stacking energy: -156.455 Base-Backbone interact. energy: -0.028 local terms energy: -159.715162 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -50.280 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: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -547.778855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.778855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.778855 (E_RNA) where: Base-Base interactions energy: -389.370 where: short stacking energy: -152.628 Base-Backbone interact. energy: -0.001 local terms energy: -158.408179 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -541.967433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.967433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.967433 (E_RNA) where: Base-Base interactions energy: -384.220 where: short stacking energy: -152.817 Base-Backbone interact. energy: -0.002 local terms energy: -157.745705 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -48.898 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: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -529.838081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.838081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.838081 (E_RNA) where: Base-Base interactions energy: -369.123 where: short stacking energy: -147.366 Base-Backbone interact. energy: -0.499 local terms energy: -160.216144 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -45.465 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: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -529.276565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.276565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.276565 (E_RNA) where: Base-Base interactions energy: -371.525 where: short stacking energy: -146.721 Base-Backbone interact. energy: -0.007 local terms energy: -157.744397 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -49.442 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: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -529.908103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.908103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.908103 (E_RNA) where: Base-Base interactions energy: -383.804 where: short stacking energy: -155.991 Base-Backbone interact. energy: -0.005 local terms energy: -146.098684 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -49.522 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: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -335.525916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.525916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.525916 (E_RNA) where: Base-Base interactions energy: -224.974 where: short stacking energy: -86.497 Base-Backbone interact. energy: -0.324 local terms energy: -110.228410 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -14.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -189.431631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.431631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.431631 (E_RNA) where: Base-Base interactions energy: -104.179 where: short stacking energy: -50.787 Base-Backbone interact. energy: -1.198 local terms energy: -84.054887 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -9.725 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: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -129.007491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.007491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.007491 (E_RNA) where: Base-Base interactions energy: -45.701 where: short stacking energy: -34.992 Base-Backbone interact. energy: 0.169 local terms energy: -83.475645 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: 2.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -130.064212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.064212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.064212 (E_RNA) where: Base-Base interactions energy: -46.845 where: short stacking energy: -30.264 Base-Backbone interact. energy: -0.480 local terms energy: -82.739760 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -2.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -550.833680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.833680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.833680 (E_RNA) where: Base-Base interactions energy: -391.843 where: short stacking energy: -153.693 Base-Backbone interact. energy: -0.164 local terms energy: -158.826884 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -49.263 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: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -552.923977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.923977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.923977 (E_RNA) where: Base-Base interactions energy: -396.535 where: short stacking energy: -160.580 Base-Backbone interact. energy: -0.006 local terms energy: -157.590055 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -535.788582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.788582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.788582 (E_RNA) where: Base-Base interactions energy: -380.881 where: short stacking energy: -153.568 Base-Backbone interact. energy: -0.012 local terms energy: -154.896267 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -544.625819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.625819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.625819 (E_RNA) where: Base-Base interactions energy: -387.130 where: short stacking energy: -152.578 Base-Backbone interact. energy: -0.007 local terms energy: -157.487838 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -50.270 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: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -526.717521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.717521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.717521 (E_RNA) where: Base-Base interactions energy: -371.371 where: short stacking energy: -145.554 Base-Backbone interact. energy: -0.520 local terms energy: -154.827057 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -519.053180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.053180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.053180 (E_RNA) where: Base-Base interactions energy: -366.954 where: short stacking energy: -145.504 Base-Backbone interact. energy: -0.043 local terms energy: -152.056915 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -48.835 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: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -358.227330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.227330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.227330 (E_RNA) where: Base-Base interactions energy: -231.289 where: short stacking energy: -104.007 Base-Backbone interact. energy: 1.153 local terms energy: -129.475858 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -19.307 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: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -156.002298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.002298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.002298 (E_RNA) where: Base-Base interactions energy: -64.417 where: short stacking energy: -30.050 Base-Backbone interact. energy: -0.697 local terms energy: -90.888335 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -4.225 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: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -169.062166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.062166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.062166 (E_RNA) where: Base-Base interactions energy: -94.803 where: short stacking energy: -44.778 Base-Backbone interact. energy: 0.485 local terms energy: -74.744754 where: bonds (distance) C4'-P energy: -10.530 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: 0.403 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: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -135.234681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.234681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.234681 (E_RNA) where: Base-Base interactions energy: -53.569 where: short stacking energy: -31.242 Base-Backbone interact. energy: -0.208 local terms energy: -81.457706 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -1.070 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: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -559.662029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.662029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.662029 (E_RNA) where: Base-Base interactions energy: -394.935 where: short stacking energy: -157.558 Base-Backbone interact. energy: 0.126 local terms energy: -164.853327 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -553.837862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.837862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.837862 (E_RNA) where: Base-Base interactions energy: -397.151 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.022 local terms energy: -156.664603 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -52.146 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: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -542.919032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.919032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.919032 (E_RNA) where: Base-Base interactions energy: -382.175 where: short stacking energy: -146.373 Base-Backbone interact. energy: -0.692 local terms energy: -160.052539 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -47.253 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: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -532.241839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.241839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.241839 (E_RNA) where: Base-Base interactions energy: -378.595 where: short stacking energy: -148.623 Base-Backbone interact. energy: -0.042 local terms energy: -153.604402 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -47.543 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: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -524.708836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.708836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.708836 (E_RNA) where: Base-Base interactions energy: -385.582 where: short stacking energy: -150.605 Base-Backbone interact. energy: -0.157 local terms energy: -138.969191 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -48.141 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: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -510.641809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.641809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.641809 (E_RNA) where: Base-Base interactions energy: -369.088 where: short stacking energy: -140.683 Base-Backbone interact. energy: -0.004 local terms energy: -142.749887 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -372.593006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.593006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.593006 (E_RNA) where: Base-Base interactions energy: -246.439 where: short stacking energy: -108.103 Base-Backbone interact. energy: -0.243 local terms energy: -125.911273 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -28.661 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: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -136.284688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.284688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.284688 (E_RNA) where: Base-Base interactions energy: -44.874 where: short stacking energy: -34.741 Base-Backbone interact. energy: 0.106 local terms energy: -91.516668 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -5.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -134.043925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.043925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.043925 (E_RNA) where: Base-Base interactions energy: -54.958 where: short stacking energy: -30.284 Base-Backbone interact. energy: -1.612 local terms energy: -77.473865 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -6.051 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: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -129.927540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.927540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.927540 (E_RNA) where: Base-Base interactions energy: -47.999 where: short stacking energy: -30.441 Base-Backbone interact. energy: -1.429 local terms energy: -80.499407 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: 9.319 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: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -564.905898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.905898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.905898 (E_RNA) where: Base-Base interactions energy: -401.208 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.042 local terms energy: -163.655247 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -47.342 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: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -539.310810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.310810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.310810 (E_RNA) where: Base-Base interactions energy: -381.548 where: short stacking energy: -145.539 Base-Backbone interact. energy: -0.007 local terms energy: -159.008651 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -542.804550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.804550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.804550 (E_RNA) where: Base-Base interactions energy: -391.029 where: short stacking energy: -151.302 Base-Backbone interact. energy: -0.293 local terms energy: -151.482807 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -545.449784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.449784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.449784 (E_RNA) where: Base-Base interactions energy: -380.782 where: short stacking energy: -148.645 Base-Backbone interact. energy: -0.005 local terms energy: -164.663001 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -47.617 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: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -515.178923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.178923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.178923 (E_RNA) where: Base-Base interactions energy: -372.541 where: short stacking energy: -146.007 Base-Backbone interact. energy: -0.413 local terms energy: -142.225521 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -44.793 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: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -516.329344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.329344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.329344 (E_RNA) where: Base-Base interactions energy: -369.862 where: short stacking energy: -142.994 Base-Backbone interact. energy: -0.811 local terms energy: -145.655767 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -355.949688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.949688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.949688 (E_RNA) where: Base-Base interactions energy: -238.337 where: short stacking energy: -103.746 Base-Backbone interact. energy: -0.027 local terms energy: -119.216992 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -175.010373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.010373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.010373 (E_RNA) where: Base-Base interactions energy: -78.481 where: short stacking energy: -48.299 Base-Backbone interact. energy: 2.093 local terms energy: -98.622331 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -6.489 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: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -143.217032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.217032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.217032 (E_RNA) where: Base-Base interactions energy: -50.365 where: short stacking energy: -36.328 Base-Backbone interact. energy: 0.812 local terms energy: -93.663707 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: 1.687 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: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -135.401014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.401014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.401014 (E_RNA) where: Base-Base interactions energy: -51.359 where: short stacking energy: -41.573 Base-Backbone interact. energy: -2.882 local terms energy: -81.160709 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -11.846 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -0.480 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: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -554.809728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.809728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.809728 (E_RNA) where: Base-Base interactions energy: -393.234 where: short stacking energy: -153.059 Base-Backbone interact. energy: -0.007 local terms energy: -161.569363 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -550.875105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.875105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.875105 (E_RNA) where: Base-Base interactions energy: -389.020 where: short stacking energy: -156.647 Base-Backbone interact. energy: 0.376 local terms energy: -162.231203 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -528.748636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.748636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.748636 (E_RNA) where: Base-Base interactions energy: -377.510 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.008 local terms energy: -151.549659 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -531.976102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.976102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.976102 (E_RNA) where: Base-Base interactions energy: -379.275 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.002 local terms energy: -152.699185 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -521.621140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.621140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.621140 (E_RNA) where: Base-Base interactions energy: -367.628 where: short stacking energy: -143.881 Base-Backbone interact. energy: -0.000 local terms energy: -153.992837 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -513.342471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.342471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.342471 (E_RNA) where: Base-Base interactions energy: -373.207 where: short stacking energy: -145.077 Base-Backbone interact. energy: -0.016 local terms energy: -140.118824 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -42.496 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: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -365.628443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.628443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.628443 (E_RNA) where: Base-Base interactions energy: -244.658 where: short stacking energy: -101.805 Base-Backbone interact. energy: -0.795 local terms energy: -120.883635 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -143.772975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.772975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.772975 (E_RNA) where: Base-Base interactions energy: -59.279 where: short stacking energy: -34.551 Base-Backbone interact. energy: -0.713 local terms energy: -83.780430 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: 0.305 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: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -153.666652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.666652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.666652 (E_RNA) where: Base-Base interactions energy: -75.950 where: short stacking energy: -46.341 Base-Backbone interact. energy: 1.087 local terms energy: -78.803774 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: 3.001 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: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -162.869935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.869935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.869935 (E_RNA) where: Base-Base interactions energy: -75.848 where: short stacking energy: -57.530 Base-Backbone interact. energy: -0.451 local terms energy: -87.101562 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -6.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -565.078911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.078911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.078911 (E_RNA) where: Base-Base interactions energy: -402.539 where: short stacking energy: -160.632 Base-Backbone interact. energy: -0.239 local terms energy: -162.301539 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -49.998 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: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -545.721164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.721164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.721164 (E_RNA) where: Base-Base interactions energy: -388.275 where: short stacking energy: -155.778 Base-Backbone interact. energy: -0.450 local terms energy: -156.995966 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -47.201 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: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -536.758279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.758279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.758279 (E_RNA) where: Base-Base interactions energy: -379.975 where: short stacking energy: -147.417 Base-Backbone interact. energy: -0.020 local terms energy: -157.015187 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -531.327463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.327463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.327463 (E_RNA) where: Base-Base interactions energy: -390.654 where: short stacking energy: -150.249 Base-Backbone interact. energy: -0.002 local terms energy: -141.915178 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -522.220592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.220592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.220592 (E_RNA) where: Base-Base interactions energy: -376.493 where: short stacking energy: -140.780 Base-Backbone interact. energy: -0.262 local terms energy: -145.465876 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -43.779 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: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -508.827213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.827213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.827213 (E_RNA) where: Base-Base interactions energy: -372.550 where: short stacking energy: -144.851 Base-Backbone interact. energy: -0.103 local terms energy: -136.936660 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -363.206714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.206714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.206714 (E_RNA) where: Base-Base interactions energy: -246.095 where: short stacking energy: -105.744 Base-Backbone interact. energy: -0.064 local terms energy: -117.047660 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -18.448 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: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -150.993369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.993369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.993369 (E_RNA) where: Base-Base interactions energy: -70.171 where: short stacking energy: -38.377 Base-Backbone interact. energy: -0.757 local terms energy: -83.334055 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: 6.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.269 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -160.076412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.076412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.076412 (E_RNA) where: Base-Base interactions energy: -76.284 where: short stacking energy: -25.697 Base-Backbone interact. energy: -0.752 local terms energy: -83.070683 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: 6.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -144.340268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.340268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.340268 (E_RNA) where: Base-Base interactions energy: -58.723 where: short stacking energy: -46.585 Base-Backbone interact. energy: -0.725 local terms energy: -84.892670 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -1.338 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: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -558.840368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.840368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.840368 (E_RNA) where: Base-Base interactions energy: -393.193 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.012 local terms energy: -165.634728 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -547.472764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.472764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.472764 (E_RNA) where: Base-Base interactions energy: -396.305 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.469 local terms energy: -151.794883 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -531.732697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.732697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.732697 (E_RNA) where: Base-Base interactions energy: -381.491 where: short stacking energy: -145.539 Base-Backbone interact. energy: -0.372 local terms energy: -151.317483 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -522.662480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.662480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.662480 (E_RNA) where: Base-Base interactions energy: -371.703 where: short stacking energy: -145.358 Base-Backbone interact. energy: -0.002 local terms energy: -150.957386 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -44.663 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: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -522.249140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.249140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.249140 (E_RNA) where: Base-Base interactions energy: -372.282 where: short stacking energy: -143.366 Base-Backbone interact. energy: -0.006 local terms energy: -149.961556 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -41.888 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: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -512.522553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.522553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.522553 (E_RNA) where: Base-Base interactions energy: -373.156 where: short stacking energy: -145.534 Base-Backbone interact. energy: -0.188 local terms energy: -139.482713 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -363.226045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.226045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.226045 (E_RNA) where: Base-Base interactions energy: -243.922 where: short stacking energy: -96.383 Base-Backbone interact. energy: -0.783 local terms energy: -118.521174 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -17.733 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: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -147.698193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.698193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.698193 (E_RNA) where: Base-Base interactions energy: -47.880 where: short stacking energy: -42.854 Base-Backbone interact. energy: 0.144 local terms energy: -99.962526 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -2.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -164.168947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.168947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.168947 (E_RNA) where: Base-Base interactions energy: -75.453 where: short stacking energy: -47.846 Base-Backbone interact. energy: -1.719 local terms energy: -86.996728 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: 4.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -141.693485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.693485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.693485 (E_RNA) where: Base-Base interactions energy: -51.969 where: short stacking energy: -42.683 Base-Backbone interact. energy: -0.520 local terms energy: -89.204635 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -556.027602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.027602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.027602 (E_RNA) where: Base-Base interactions energy: -394.938 where: short stacking energy: -156.991 Base-Backbone interact. energy: -0.004 local terms energy: -161.085623 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -47.964 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: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -547.478071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.478071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.478071 (E_RNA) where: Base-Base interactions energy: -386.195 where: short stacking energy: -156.638 Base-Backbone interact. energy: -0.002 local terms energy: -161.281224 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -511.578376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.578376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.578376 (E_RNA) where: Base-Base interactions energy: -371.638 where: short stacking energy: -145.533 Base-Backbone interact. energy: -0.063 local terms energy: -139.877375 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -533.675285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.675285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.675285 (E_RNA) where: Base-Base interactions energy: -383.526 where: short stacking energy: -147.700 Base-Backbone interact. energy: -0.054 local terms energy: -151.274335 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -512.353832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.353832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.353832 (E_RNA) where: Base-Base interactions energy: -368.538 where: short stacking energy: -140.146 Base-Backbone interact. energy: -0.002 local terms energy: -143.852252 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -504.297643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.297643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.297643 (E_RNA) where: Base-Base interactions energy: -358.986 where: short stacking energy: -144.166 Base-Backbone interact. energy: -0.018 local terms energy: -145.645009 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -386.294733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.294733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.294733 (E_RNA) where: Base-Base interactions energy: -267.860 where: short stacking energy: -119.519 Base-Backbone interact. energy: -0.198 local terms energy: -119.860272 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -208.069932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.069932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.069932 (E_RNA) where: Base-Base interactions energy: -121.890 where: short stacking energy: -48.748 Base-Backbone interact. energy: -1.262 local terms energy: -84.917630 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: 1.169 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: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -125.841673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.841673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.841673 (E_RNA) where: Base-Base interactions energy: -54.403 where: short stacking energy: -27.036 Base-Backbone interact. energy: -0.423 local terms energy: -71.015589 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -5.731 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: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -133.787772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.787772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.787772 (E_RNA) where: Base-Base interactions energy: -55.543 where: short stacking energy: -34.627 Base-Backbone interact. energy: 1.618 local terms energy: -79.862922 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -3.000 tors. eta vs tors. theta energy: -2.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -556.227789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.227789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.227789 (E_RNA) where: Base-Base interactions energy: -394.623 where: short stacking energy: -155.669 Base-Backbone interact. energy: -0.001 local terms energy: -161.604034 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -547.611092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.611092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.611092 (E_RNA) where: Base-Base interactions energy: -388.983 where: short stacking energy: -151.189 Base-Backbone interact. energy: -0.244 local terms energy: -158.688680 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -533.013743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.013743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.013743 (E_RNA) where: Base-Base interactions energy: -379.748 where: short stacking energy: -148.572 Base-Backbone interact. energy: -0.039 local terms energy: -153.225979 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -45.332 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: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -521.293647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.293647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.293647 (E_RNA) where: Base-Base interactions energy: -380.830 where: short stacking energy: -150.730 Base-Backbone interact. energy: -0.058 local terms energy: -140.405720 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -525.340072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.340072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.340072 (E_RNA) where: Base-Base interactions energy: -372.092 where: short stacking energy: -139.214 Base-Backbone interact. energy: -0.104 local terms energy: -153.144036 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -507.701784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.701784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.701784 (E_RNA) where: Base-Base interactions energy: -364.812 where: short stacking energy: -143.375 Base-Backbone interact. energy: -0.552 local terms energy: -142.337696 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -42.272 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: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -385.046083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.046083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.046083 (E_RNA) where: Base-Base interactions energy: -252.118 where: short stacking energy: -101.124 Base-Backbone interact. energy: -0.581 local terms energy: -132.346846 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -142.870352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.870352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.870352 (E_RNA) where: Base-Base interactions energy: -59.636 where: short stacking energy: -33.514 Base-Backbone interact. energy: 1.122 local terms energy: -84.356197 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -0.757 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: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -196.147120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.147120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.147120 (E_RNA) where: Base-Base interactions energy: -94.076 where: short stacking energy: -45.845 Base-Backbone interact. energy: -0.661 local terms energy: -101.409436 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -22.717 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: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -131.013204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.013204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.013204 (E_RNA) where: Base-Base interactions energy: -32.079 where: short stacking energy: -19.321 Base-Backbone interact. energy: -0.257 local terms energy: -98.677235 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: 7.684 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: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -547.785650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.785650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.785650 (E_RNA) where: Base-Base interactions energy: -390.363 where: short stacking energy: -152.743 Base-Backbone interact. energy: -0.019 local terms energy: -157.403501 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -47.290 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: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -545.911092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.911092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.911092 (E_RNA) where: Base-Base interactions energy: -384.460 where: short stacking energy: -151.514 Base-Backbone interact. energy: -0.006 local terms energy: -161.444651 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -542.032443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.032443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.032443 (E_RNA) where: Base-Base interactions energy: -384.937 where: short stacking energy: -148.766 Base-Backbone interact. energy: -0.110 local terms energy: -157.128865 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -536.026345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.026345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.026345 (E_RNA) where: Base-Base interactions energy: -385.551 where: short stacking energy: -147.708 Base-Backbone interact. energy: -0.000 local terms energy: -150.661505 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -536.326158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.326158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.326158 (E_RNA) where: Base-Base interactions energy: -373.152 where: short stacking energy: -141.505 Base-Backbone interact. energy: -0.032 local terms energy: -163.280400 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -503.156999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.156999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.156999 (E_RNA) where: Base-Base interactions energy: -371.784 where: short stacking energy: -142.986 Base-Backbone interact. energy: -0.015 local terms energy: -131.358316 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -391.514183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.514183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.514183 (E_RNA) where: Base-Base interactions energy: -268.238 where: short stacking energy: -102.804 Base-Backbone interact. energy: -1.201 local terms energy: -122.075243 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -145.839180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.839180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.839180 (E_RNA) where: Base-Base interactions energy: -55.851 where: short stacking energy: -44.680 Base-Backbone interact. energy: -0.473 local terms energy: -89.515175 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -4.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -141.284144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.284144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.284144 (E_RNA) where: Base-Base interactions energy: -51.828 where: short stacking energy: -38.926 Base-Backbone interact. energy: -0.315 local terms energy: -89.140489 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -3.467 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: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -128.462549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.462549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.462549 (E_RNA) where: Base-Base interactions energy: -47.963 where: short stacking energy: -40.863 Base-Backbone interact. energy: -1.181 local terms energy: -79.318800 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: 4.938 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: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -551.366996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.366996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.366996 (E_RNA) where: Base-Base interactions energy: -393.069 where: short stacking energy: -147.433 Base-Backbone interact. energy: -0.242 local terms energy: -158.056111 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -41.101 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: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -553.206227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.206227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.206227 (E_RNA) where: Base-Base interactions energy: -385.570 where: short stacking energy: -148.818 Base-Backbone interact. energy: 0.920 local terms energy: -168.556024 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -49.439 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: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -519.475434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.475434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.475434 (E_RNA) where: Base-Base interactions energy: -379.995 where: short stacking energy: -151.858 Base-Backbone interact. energy: -0.010 local terms energy: -139.470490 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -45.237 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: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -535.143117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.143117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.143117 (E_RNA) where: Base-Base interactions energy: -378.786 where: short stacking energy: -149.691 Base-Backbone interact. energy: -0.014 local terms energy: -156.428490 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -508.824063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.824063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.824063 (E_RNA) where: Base-Base interactions energy: -371.620 where: short stacking energy: -141.267 Base-Backbone interact. energy: -0.005 local terms energy: -139.246779 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -513.289501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.289501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.289501 (E_RNA) where: Base-Base interactions energy: -376.066 where: short stacking energy: -146.877 Base-Backbone interact. energy: -0.002 local terms energy: -137.221370 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -48.283 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: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -388.084895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.084895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.084895 (E_RNA) where: Base-Base interactions energy: -269.198 where: short stacking energy: -117.119 Base-Backbone interact. energy: -0.103 local terms energy: -118.784123 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -27.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -203.276016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.276016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.276016 (E_RNA) where: Base-Base interactions energy: -117.635 where: short stacking energy: -51.536 Base-Backbone interact. energy: -0.565 local terms energy: -85.075768 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -4.498 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: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -138.774629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.774629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.774629 (E_RNA) where: Base-Base interactions energy: -63.418 where: short stacking energy: -36.608 Base-Backbone interact. energy: -0.862 local terms energy: -74.493811 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: 1.887 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: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -124.209499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.209499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.209499 (E_RNA) where: Base-Base interactions energy: -51.979 where: short stacking energy: -32.988 Base-Backbone interact. energy: -1.153 local terms energy: -72.377887 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: 1.703 tors. eta vs tors. theta energy: 1.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -562.789046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.789046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.789046 (E_RNA) where: Base-Base interactions energy: -396.331 where: short stacking energy: -157.575 Base-Backbone interact. energy: -0.290 local terms energy: -166.167594 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -50.583 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: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -551.539961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.539961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.539961 (E_RNA) where: Base-Base interactions energy: -397.082 where: short stacking energy: -158.064 Base-Backbone interact. energy: -0.239 local terms energy: -154.599644 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -544.063799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.063799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.063799 (E_RNA) where: Base-Base interactions energy: -384.342 where: short stacking energy: -157.695 Base-Backbone interact. energy: -0.123 local terms energy: -159.753269 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -519.141870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.141870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.141870 (E_RNA) where: Base-Base interactions energy: -373.820 where: short stacking energy: -142.913 Base-Backbone interact. energy: 0.119 local terms energy: -145.441602 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -44.926 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: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -523.705791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.705791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.705791 (E_RNA) where: Base-Base interactions energy: -371.712 where: short stacking energy: -145.610 Base-Backbone interact. energy: -0.281 local terms energy: -151.713421 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -43.669 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: 166 Temperature: 1.150000 Total energy: -514.382044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.382044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.382044 (E_RNA) where: Base-Base interactions energy: -361.689 where: short stacking energy: -142.265 Base-Backbone interact. energy: -0.002 local terms energy: -153.866533 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -373.867144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.867144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.867144 (E_RNA) where: Base-Base interactions energy: -256.697 where: short stacking energy: -102.870 Base-Backbone interact. energy: -0.216 local terms energy: -117.006886 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -203.138758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.138758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.138758 (E_RNA) where: Base-Base interactions energy: -84.343 where: short stacking energy: -56.692 Base-Backbone interact. energy: -0.606 local terms energy: -118.188833 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -126.445603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.445603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.445603 (E_RNA) where: Base-Base interactions energy: -37.770 where: short stacking energy: -31.954 Base-Backbone interact. energy: 1.176 local terms energy: -90.011406 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: 8.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -116.684001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.684001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.684001 (E_RNA) where: Base-Base interactions energy: -45.042 where: short stacking energy: -38.746 Base-Backbone interact. energy: -0.244 local terms energy: -71.398216 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: 0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -554.318117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.318117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.318117 (E_RNA) where: Base-Base interactions energy: -383.643 where: short stacking energy: -153.803 Base-Backbone interact. energy: -0.452 local terms energy: -170.223537 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -552.958960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.958960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.958960 (E_RNA) where: Base-Base interactions energy: -396.932 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.007 local terms energy: -156.019360 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -51.654 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: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -547.748311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.748311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.748311 (E_RNA) where: Base-Base interactions energy: -388.149 where: short stacking energy: -154.994 Base-Backbone interact. energy: -0.073 local terms energy: -160.511735 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -528.924523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.924523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.924523 (E_RNA) where: Base-Base interactions energy: -380.973 where: short stacking energy: -146.044 Base-Backbone interact. energy: -0.007 local terms energy: -147.944600 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -47.499 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: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -514.981743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.981743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.981743 (E_RNA) where: Base-Base interactions energy: -360.624 where: short stacking energy: -130.235 Base-Backbone interact. energy: -0.056 local terms energy: -154.301866 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -43.851 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: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -527.863753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.863753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.863753 (E_RNA) where: Base-Base interactions energy: -382.024 where: short stacking energy: -151.731 Base-Backbone interact. energy: -0.042 local terms energy: -147.422838 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -383.222513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.222513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.222513 (E_RNA) where: Base-Base interactions energy: -243.937 where: short stacking energy: -107.317 Base-Backbone interact. energy: 1.367 local terms energy: -141.183281 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -264.012320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.012320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.012320 (E_RNA) where: Base-Base interactions energy: -163.997 where: short stacking energy: -69.163 Base-Backbone interact. energy: -0.472 local terms energy: -101.794135 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -11.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.252 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -124.829260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.829260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.829260 (E_RNA) where: Base-Base interactions energy: -37.356 where: short stacking energy: -35.698 Base-Backbone interact. energy: 0.564 local terms energy: -88.036787 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: 0.957 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: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -122.914829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.914829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.914829 (E_RNA) where: Base-Base interactions energy: -54.536 where: short stacking energy: -41.989 Base-Backbone interact. energy: 0.039 local terms energy: -68.418217 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -1.505 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: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -563.461924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.461924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.461924 (E_RNA) where: Base-Base interactions energy: -398.386 where: short stacking energy: -154.028 Base-Backbone interact. energy: -0.019 local terms energy: -165.056957 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -47.716 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: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -548.426465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.426465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.426465 (E_RNA) where: Base-Base interactions energy: -388.977 where: short stacking energy: -149.260 Base-Backbone interact. energy: -0.006 local terms energy: -159.443749 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -47.131 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: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -536.296840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.296840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.296840 (E_RNA) where: Base-Base interactions energy: -385.728 where: short stacking energy: -148.736 Base-Backbone interact. energy: -0.003 local terms energy: -150.619104 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -544.204683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.204683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.204683 (E_RNA) where: Base-Base interactions energy: -382.726 where: short stacking energy: -152.303 Base-Backbone interact. energy: 0.501 local terms energy: -161.979648 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -522.471504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.471504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.471504 (E_RNA) where: Base-Base interactions energy: -370.252 where: short stacking energy: -138.055 Base-Backbone interact. energy: -0.003 local terms energy: -153.414765 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -512.811334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.811334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.811334 (E_RNA) where: Base-Base interactions energy: -365.580 where: short stacking energy: -146.941 Base-Backbone interact. energy: -0.006 local terms energy: -147.225939 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -44.881 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: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -376.027490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.027490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.027490 (E_RNA) where: Base-Base interactions energy: -253.337 where: short stacking energy: -93.061 Base-Backbone interact. energy: -0.354 local terms energy: -122.337327 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -24.455 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: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -291.002367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.002367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.002367 (E_RNA) where: Base-Base interactions energy: -185.310 where: short stacking energy: -71.203 Base-Backbone interact. energy: -1.946 local terms energy: -103.746701 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -14.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -151.965995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.965995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.965995 (E_RNA) where: Base-Base interactions energy: -55.235 where: short stacking energy: -46.511 Base-Backbone interact. energy: -0.143 local terms energy: -96.587552 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -11.472 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: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -145.536496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.536496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.536496 (E_RNA) where: Base-Base interactions energy: -54.733 where: short stacking energy: -36.652 Base-Backbone interact. energy: -2.209 local terms energy: -88.595141 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -0.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -564.422561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.422561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.422561 (E_RNA) where: Base-Base interactions energy: -399.590 where: short stacking energy: -156.262 Base-Backbone interact. energy: -0.003 local terms energy: -164.829652 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -555.031141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.031141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.031141 (E_RNA) where: Base-Base interactions energy: -388.571 where: short stacking energy: -152.090 Base-Backbone interact. energy: -0.030 local terms energy: -166.715697 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -528.272470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.272470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.272470 (E_RNA) where: Base-Base interactions energy: -375.569 where: short stacking energy: -144.767 Base-Backbone interact. energy: -0.061 local terms energy: -152.642977 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -44.947 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: 169 Temperature: 1.050000 Total energy: -542.545277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.545277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.545277 (E_RNA) where: Base-Base interactions energy: -394.213 where: short stacking energy: -153.776 Base-Backbone interact. energy: -0.533 local terms energy: -151.281790 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.483 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -533.658612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.658612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.658612 (E_RNA) where: Base-Base interactions energy: -387.682 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.001 local terms energy: -146.902765 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -528.135894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.135894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.135894 (E_RNA) where: Base-Base interactions energy: -389.557 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.009 local terms energy: -138.570575 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -44.701 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: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -399.493325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.493325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.493325 (E_RNA) where: Base-Base interactions energy: -275.580 where: short stacking energy: -109.723 Base-Backbone interact. energy: -0.405 local terms energy: -123.926763 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -307.814668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.814668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.814668 (E_RNA) where: Base-Base interactions energy: -213.825 where: short stacking energy: -74.652 Base-Backbone interact. energy: 0.899 local terms energy: -94.889004 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -13.855 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: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -138.568935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.568935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.568935 (E_RNA) where: Base-Base interactions energy: -46.668 where: short stacking energy: -41.075 Base-Backbone interact. energy: -0.877 local terms energy: -91.024465 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -0.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -124.906363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.906363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.906363 (E_RNA) where: Base-Base interactions energy: -56.237 where: short stacking energy: -31.188 Base-Backbone interact. energy: -1.707 local terms energy: -66.963150 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: 7.864 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: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -555.422679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.422679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.422679 (E_RNA) where: Base-Base interactions energy: -402.344 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.002 local terms energy: -153.235776 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -555.224278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.224278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.224278 (E_RNA) where: Base-Base interactions energy: -391.532 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.445 local terms energy: -163.247177 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -50.146 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: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -533.030490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.030490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.030490 (E_RNA) where: Base-Base interactions energy: -381.469 where: short stacking energy: -147.211 Base-Backbone interact. energy: -0.155 local terms energy: -152.443831 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -532.464208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.464208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.464208 (E_RNA) where: Base-Base interactions energy: -386.720 where: short stacking energy: -148.537 Base-Backbone interact. energy: -1.024 local terms energy: -145.851767 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -513.168260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.168260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.168260 (E_RNA) where: Base-Base interactions energy: -366.729 where: short stacking energy: -135.535 Base-Backbone interact. energy: -0.136 local terms energy: -146.303765 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -40.127 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: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -515.245670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.245670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.245670 (E_RNA) where: Base-Base interactions energy: -376.160 where: short stacking energy: -145.263 Base-Backbone interact. energy: -0.542 local terms energy: -138.542889 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -265.411870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.411870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.411870 (E_RNA) where: Base-Base interactions energy: -175.101 where: short stacking energy: -69.218 Base-Backbone interact. energy: -1.671 local terms energy: -88.640301 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -11.570 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: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -404.007992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.007992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.007992 (E_RNA) where: Base-Base interactions energy: -266.943 where: short stacking energy: -122.392 Base-Backbone interact. energy: 0.606 local terms energy: -137.670536 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -36.661 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: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -139.245803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.245803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.245803 (E_RNA) where: Base-Base interactions energy: -47.560 where: short stacking energy: -47.560 Base-Backbone interact. energy: -0.311 local terms energy: -91.375114 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -8.014 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: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -128.332718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.332718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.332718 (E_RNA) where: Base-Base interactions energy: -39.970 where: short stacking energy: -29.417 Base-Backbone interact. energy: -1.874 local terms energy: -86.488706 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -2.577 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: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -557.536141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.536141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.536141 (E_RNA) where: Base-Base interactions energy: -396.820 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.014 local terms energy: -160.701549 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -47.728 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: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -552.288915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.288915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.288915 (E_RNA) where: Base-Base interactions energy: -396.001 where: short stacking energy: -158.373 Base-Backbone interact. energy: -0.003 local terms energy: -156.284291 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -535.800988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.800988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.800988 (E_RNA) where: Base-Base interactions energy: -385.395 where: short stacking energy: -157.119 Base-Backbone interact. energy: -0.002 local terms energy: -152.121503 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -532.187343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.187343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.187343 (E_RNA) where: Base-Base interactions energy: -386.538 where: short stacking energy: -142.498 Base-Backbone interact. energy: -0.747 local terms energy: -146.605795 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -516.573144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.573144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.573144 (E_RNA) where: Base-Base interactions energy: -365.234 where: short stacking energy: -132.107 Base-Backbone interact. energy: -0.299 local terms energy: -151.531537 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -514.371778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.371778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.371778 (E_RNA) where: Base-Base interactions energy: -371.362 where: short stacking energy: -135.163 Base-Backbone interact. energy: -0.021 local terms energy: -142.988718 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -305.566201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.566201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.566201 (E_RNA) where: Base-Base interactions energy: -195.462 where: short stacking energy: -83.588 Base-Backbone interact. energy: -0.024 local terms energy: -110.079774 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -18.543 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: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -387.774345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.774345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.774345 (E_RNA) where: Base-Base interactions energy: -255.414 where: short stacking energy: -99.258 Base-Backbone interact. energy: -0.428 local terms energy: -132.733178 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -28.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -153.323801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.323801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.323801 (E_RNA) where: Base-Base interactions energy: -70.003 where: short stacking energy: -52.067 Base-Backbone interact. energy: -1.430 local terms energy: -81.891288 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -0.596 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: 171 Temperature: 1.350000 Total energy: -122.529722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.529722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.529722 (E_RNA) where: Base-Base interactions energy: -35.701 where: short stacking energy: -35.701 Base-Backbone interact. energy: -0.678 local terms energy: -86.151069 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: 7.170 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: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -559.705846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.705846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.705846 (E_RNA) where: Base-Base interactions energy: -400.968 where: short stacking energy: -160.389 Base-Backbone interact. energy: -0.003 local terms energy: -158.735132 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -562.251754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.251754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.251754 (E_RNA) where: Base-Base interactions energy: -398.345 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.561 local terms energy: -163.345879 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -49.772 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: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -549.393355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.393355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.393355 (E_RNA) where: Base-Base interactions energy: -394.138 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.103 local terms energy: -155.848300 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -545.013017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.013017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.013017 (E_RNA) where: Base-Base interactions energy: -379.808 where: short stacking energy: -150.934 Base-Backbone interact. energy: -0.124 local terms energy: -165.323907 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -519.195818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.195818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.195818 (E_RNA) where: Base-Base interactions energy: -373.576 where: short stacking energy: -146.206 Base-Backbone interact. energy: -0.003 local terms energy: -145.617248 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -517.530033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.530033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.530033 (E_RNA) where: Base-Base interactions energy: -365.457 where: short stacking energy: -144.779 Base-Backbone interact. energy: -0.758 local terms energy: -151.314807 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -47.804 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: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -412.582730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.582730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.582730 (E_RNA) where: Base-Base interactions energy: -288.005 where: short stacking energy: -113.022 Base-Backbone interact. energy: -1.254 local terms energy: -123.323687 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -27.603 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: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -375.360624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.360624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.360624 (E_RNA) where: Base-Base interactions energy: -262.889 where: short stacking energy: -99.618 Base-Backbone interact. energy: 0.575 local terms energy: -113.046182 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -30.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -150.064958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.064958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.064958 (E_RNA) where: Base-Base interactions energy: -60.521 where: short stacking energy: -47.720 Base-Backbone interact. energy: -0.600 local terms energy: -93.175869 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -131.595291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.595291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.595291 (E_RNA) where: Base-Base interactions energy: -46.722 where: short stacking energy: -41.968 Base-Backbone interact. energy: -1.026 local terms energy: -83.846968 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -2.788 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: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -561.424672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.424672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.424672 (E_RNA) where: Base-Base interactions energy: -395.594 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.002 local terms energy: -165.829021 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -50.229 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: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -554.528720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.528720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.528720 (E_RNA) where: Base-Base interactions energy: -396.357 where: short stacking energy: -153.383 Base-Backbone interact. energy: -0.001 local terms energy: -158.171463 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -537.383732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.383732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.383732 (E_RNA) where: Base-Base interactions energy: -384.143 where: short stacking energy: -153.151 Base-Backbone interact. energy: -0.138 local terms energy: -153.102398 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -43.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -530.023523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.023523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.023523 (E_RNA) where: Base-Base interactions energy: -368.025 where: short stacking energy: -145.140 Base-Backbone interact. energy: -0.445 local terms energy: -161.553656 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -50.413 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: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -521.967194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.967194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.967194 (E_RNA) where: Base-Base interactions energy: -371.038 where: short stacking energy: -140.735 Base-Backbone interact. energy: -0.671 local terms energy: -150.795679 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -528.851379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.851379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.851379 (E_RNA) where: Base-Base interactions energy: -383.294 where: short stacking energy: -150.795 Base-Backbone interact. energy: 0.639 local terms energy: -146.196467 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -451.047699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.047699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.047699 (E_RNA) where: Base-Base interactions energy: -308.398 where: short stacking energy: -133.813 Base-Backbone interact. energy: 2.678 local terms energy: -145.327449 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -390.606539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.606539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.606539 (E_RNA) where: Base-Base interactions energy: -271.468 where: short stacking energy: -115.180 Base-Backbone interact. energy: -0.843 local terms energy: -118.295557 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -28.692 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: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -135.805903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.805903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.805903 (E_RNA) where: Base-Base interactions energy: -37.888 where: short stacking energy: -27.576 Base-Backbone interact. energy: 0.773 local terms energy: -98.691398 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -118.557304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.557304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.557304 (E_RNA) where: Base-Base interactions energy: -43.777 where: short stacking energy: -29.811 Base-Backbone interact. energy: -0.654 local terms energy: -74.275545 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -4.414 tors. eta vs tors. theta energy: 10.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -556.915072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.915072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.915072 (E_RNA) where: Base-Base interactions energy: -392.419 where: short stacking energy: -151.992 Base-Backbone interact. energy: -0.004 local terms energy: -164.602759 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -550.175687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.175687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.175687 (E_RNA) where: Base-Base interactions energy: -388.016 where: short stacking energy: -150.483 Base-Backbone interact. energy: -0.001 local terms energy: -163.533871 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -535.276079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.276079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.276079 (E_RNA) where: Base-Base interactions energy: -379.666 where: short stacking energy: -142.854 Base-Backbone interact. energy: 0.358 local terms energy: -155.973579 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -527.093528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.093528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.093528 (E_RNA) where: Base-Base interactions energy: -378.946 where: short stacking energy: -147.420 Base-Backbone interact. energy: 0.593 local terms energy: -148.740024 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -527.265755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.265755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.265755 (E_RNA) where: Base-Base interactions energy: -366.581 where: short stacking energy: -136.346 Base-Backbone interact. energy: -0.043 local terms energy: -160.642064 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -515.389522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.389522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.389522 (E_RNA) where: Base-Base interactions energy: -366.151 where: short stacking energy: -141.585 Base-Backbone interact. energy: -0.011 local terms energy: -149.227408 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -46.710 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: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -441.874847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.874847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.874847 (E_RNA) where: Base-Base interactions energy: -305.487 where: short stacking energy: -124.906 Base-Backbone interact. energy: 1.833 local terms energy: -138.221129 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -32.653 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: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -381.574280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.574280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.574280 (E_RNA) where: Base-Base interactions energy: -263.669 where: short stacking energy: -102.358 Base-Backbone interact. energy: -0.135 local terms energy: -119.389112 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -31.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.619 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -152.541156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.541156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.541156 (E_RNA) where: Base-Base interactions energy: -58.659 where: short stacking energy: -39.845 Base-Backbone interact. energy: -0.025 local terms energy: -93.857312 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -3.074 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: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -128.237135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.237135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.237135 (E_RNA) where: Base-Base interactions energy: -42.819 where: short stacking energy: -31.271 Base-Backbone interact. energy: -0.761 local terms energy: -84.657523 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: 1.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -566.248112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.248112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.248112 (E_RNA) where: Base-Base interactions energy: -401.206 where: short stacking energy: -159.570 Base-Backbone interact. energy: -0.005 local terms energy: -165.036993 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -51.949 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: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -540.621388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.621388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.621388 (E_RNA) where: Base-Base interactions energy: -384.384 where: short stacking energy: -149.318 Base-Backbone interact. energy: -0.001 local terms energy: -156.921410 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -537.648409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.648409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.648409 (E_RNA) where: Base-Base interactions energy: -382.180 where: short stacking energy: -151.338 Base-Backbone interact. energy: -0.123 local terms energy: -155.345404 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -49.417 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: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -523.323463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.323463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.323463 (E_RNA) where: Base-Base interactions energy: -366.922 where: short stacking energy: -143.173 Base-Backbone interact. energy: 0.075 local terms energy: -156.476616 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -526.970372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.970372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.970372 (E_RNA) where: Base-Base interactions energy: -377.925 where: short stacking energy: -146.730 Base-Backbone interact. energy: -0.078 local terms energy: -148.967109 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -45.876 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: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -444.019799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.019799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.019799 (E_RNA) where: Base-Base interactions energy: -308.424 where: short stacking energy: -121.722 Base-Backbone interact. energy: 0.212 local terms energy: -136.554504 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -513.280312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.280312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.280312 (E_RNA) where: Base-Base interactions energy: -366.307 where: short stacking energy: -147.813 Base-Backbone interact. energy: -0.011 local terms energy: -146.962611 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -46.103 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: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -359.309671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.309671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.309671 (E_RNA) where: Base-Base interactions energy: -248.648 where: short stacking energy: -106.751 Base-Backbone interact. energy: 0.028 local terms energy: -110.689177 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -27.220 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: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -156.367501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.367501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.367501 (E_RNA) where: Base-Base interactions energy: -85.708 where: short stacking energy: -41.678 Base-Backbone interact. energy: 0.584 local terms energy: -71.244351 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: 5.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -207.359903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.359903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.359903 (E_RNA) where: Base-Base interactions energy: -134.216 where: short stacking energy: -59.731 Base-Backbone interact. energy: 1.854 local terms energy: -74.998281 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -6.679 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: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -552.217819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.217819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.217819 (E_RNA) where: Base-Base interactions energy: -387.071 where: short stacking energy: -158.750 Base-Backbone interact. energy: -0.003 local terms energy: -165.143449 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -540.372585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.372585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.372585 (E_RNA) where: Base-Base interactions energy: -384.713 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.006 local terms energy: -155.652866 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -50.567 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: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -536.269647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.269647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.269647 (E_RNA) where: Base-Base interactions energy: -385.062 where: short stacking energy: -153.825 Base-Backbone interact. energy: -0.002 local terms energy: -151.205073 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -48.684 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: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -522.649354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.649354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.649354 (E_RNA) where: Base-Base interactions energy: -368.682 where: short stacking energy: -141.948 Base-Backbone interact. energy: 1.351 local terms energy: -155.318314 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -44.306 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: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -525.157144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.157144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.157144 (E_RNA) where: Base-Base interactions energy: -377.180 where: short stacking energy: -147.366 Base-Backbone interact. energy: -0.045 local terms energy: -147.932898 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -44.790 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: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -436.292814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.292814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.292814 (E_RNA) where: Base-Base interactions energy: -305.213 where: short stacking energy: -109.159 Base-Backbone interact. energy: -0.119 local terms energy: -130.960338 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -30.701 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: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -506.090378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.090378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.090378 (E_RNA) where: Base-Base interactions energy: -364.887 where: short stacking energy: -137.215 Base-Backbone interact. energy: -0.161 local terms energy: -141.042408 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -42.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -390.019606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.019606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.019606 (E_RNA) where: Base-Base interactions energy: -249.435 where: short stacking energy: -103.151 Base-Backbone interact. energy: -0.338 local terms energy: -140.700516 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -30.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -240.230547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.230547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.230547 (E_RNA) where: Base-Base interactions energy: -132.888 where: short stacking energy: -67.665 Base-Backbone interact. energy: -1.161 local terms energy: -106.181712 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -10.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -133.992729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.992729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.992729 (E_RNA) where: Base-Base interactions energy: -44.356 where: short stacking energy: -25.622 Base-Backbone interact. energy: -0.556 local terms energy: -89.621759 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: 4.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -553.617013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.617013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.617013 (E_RNA) where: Base-Base interactions energy: -391.770 where: short stacking energy: -154.372 Base-Backbone interact. energy: -0.002 local terms energy: -161.845235 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -47.624 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: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -531.741353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.741353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.741353 (E_RNA) where: Base-Base interactions energy: -383.717 where: short stacking energy: -154.413 Base-Backbone interact. energy: -0.213 local terms energy: -147.811516 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -45.007 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: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -547.548543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.548543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.548543 (E_RNA) where: Base-Base interactions energy: -389.542 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.003 local terms energy: -158.003265 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -521.121292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.121292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.121292 (E_RNA) where: Base-Base interactions energy: -372.110 where: short stacking energy: -148.654 Base-Backbone interact. energy: -0.105 local terms energy: -148.905949 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -511.122899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.122899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.122899 (E_RNA) where: Base-Base interactions energy: -360.826 where: short stacking energy: -141.298 Base-Backbone interact. energy: -0.085 local terms energy: -150.212446 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -44.907 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: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -523.260305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.260305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.260305 (E_RNA) where: Base-Base interactions energy: -370.936 where: short stacking energy: -141.490 Base-Backbone interact. energy: -0.315 local terms energy: -152.009774 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -46.222 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: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -419.636553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.636553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.636553 (E_RNA) where: Base-Base interactions energy: -287.402 where: short stacking energy: -109.695 Base-Backbone interact. energy: -0.683 local terms energy: -131.897968 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -382.566789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.566789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.566789 (E_RNA) where: Base-Base interactions energy: -253.032 where: short stacking energy: -100.272 Base-Backbone interact. energy: -0.399 local terms energy: -129.135697 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -26.720 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: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -232.241684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.241684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.241684 (E_RNA) where: Base-Base interactions energy: -143.128 where: short stacking energy: -58.859 Base-Backbone interact. energy: -0.355 local terms energy: -88.758376 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -7.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -160.429418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.429418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.429418 (E_RNA) where: Base-Base interactions energy: -65.783 where: short stacking energy: -38.865 Base-Backbone interact. energy: 0.310 local terms energy: -94.956663 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -1.276 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: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -536.821094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.821094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.821094 (E_RNA) where: Base-Base interactions energy: -380.286 where: short stacking energy: -146.460 Base-Backbone interact. energy: -0.008 local terms energy: -156.527548 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -547.838782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.838782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.838782 (E_RNA) where: Base-Base interactions energy: -393.566 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.048 local terms energy: -154.356016 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -535.906026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.906026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.906026 (E_RNA) where: Base-Base interactions energy: -373.506 where: short stacking energy: -146.150 Base-Backbone interact. energy: -0.646 local terms energy: -161.753943 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -46.899 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: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -523.311763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.311763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.311763 (E_RNA) where: Base-Base interactions energy: -376.824 where: short stacking energy: -141.684 Base-Backbone interact. energy: -0.062 local terms energy: -146.425034 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -44.918 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: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -525.333100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.333100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.333100 (E_RNA) where: Base-Base interactions energy: -377.875 where: short stacking energy: -143.192 Base-Backbone interact. energy: -0.102 local terms energy: -147.356070 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -44.477 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: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -507.106040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.106040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.106040 (E_RNA) where: Base-Base interactions energy: -365.040 where: short stacking energy: -138.592 Base-Backbone interact. energy: -0.094 local terms energy: -143.054895 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -451.088651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.088651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.088651 (E_RNA) where: Base-Base interactions energy: -322.771 where: short stacking energy: -133.952 Base-Backbone interact. energy: -0.198 local terms energy: -128.532674 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -391.517990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.517990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.517990 (E_RNA) where: Base-Base interactions energy: -266.106 where: short stacking energy: -102.708 Base-Backbone interact. energy: -0.009 local terms energy: -125.403484 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -30.603 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: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -233.558949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.558949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.558949 (E_RNA) where: Base-Base interactions energy: -147.272 where: short stacking energy: -56.578 Base-Backbone interact. energy: -0.336 local terms energy: -85.951246 where: bonds (distance) C4'-P energy: -11.242 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -6.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -125.035478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.035478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.035478 (E_RNA) where: Base-Base interactions energy: -38.896 where: short stacking energy: -38.896 Base-Backbone interact. energy: -0.533 local terms energy: -85.606090 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -0.057 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: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -533.509490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.509490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.509490 (E_RNA) where: Base-Base interactions energy: -381.717 where: short stacking energy: -150.052 Base-Backbone interact. energy: -0.025 local terms energy: -152.632238 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -558.093631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.093631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.093631 (E_RNA) where: Base-Base interactions energy: -398.500 where: short stacking energy: -157.572 Base-Backbone interact. energy: -0.001 local terms energy: -159.592893 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -50.704 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: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -543.015392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.015392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.015392 (E_RNA) where: Base-Base interactions energy: -391.150 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.001 local terms energy: -151.863838 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -46.856 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: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -522.396583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.396583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.396583 (E_RNA) where: Base-Base interactions energy: -372.346 where: short stacking energy: -147.171 Base-Backbone interact. energy: -0.002 local terms energy: -150.048838 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -518.818461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.818461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.818461 (E_RNA) where: Base-Base interactions energy: -371.615 where: short stacking energy: -144.758 Base-Backbone interact. energy: -0.028 local terms energy: -147.175611 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -43.714 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: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -515.681119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.681119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.681119 (E_RNA) where: Base-Base interactions energy: -368.855 where: short stacking energy: -136.098 Base-Backbone interact. energy: -0.606 local terms energy: -146.220407 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -43.340 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: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -447.080477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.080477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.080477 (E_RNA) where: Base-Base interactions energy: -307.341 where: short stacking energy: -122.901 Base-Backbone interact. energy: 0.919 local terms energy: -141.014351 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -384.199279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.199279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.199279 (E_RNA) where: Base-Base interactions energy: -269.552 where: short stacking energy: -107.313 Base-Backbone interact. energy: -0.622 local terms energy: -114.285163 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -28.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -224.466916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.466916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.466916 (E_RNA) where: Base-Base interactions energy: -123.612 where: short stacking energy: -63.405 Base-Backbone interact. energy: -0.349 local terms energy: -100.505887 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -8.431 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: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -132.661560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.661560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.661560 (E_RNA) where: Base-Base interactions energy: -38.453 where: short stacking energy: -31.096 Base-Backbone interact. energy: 1.039 local terms energy: -95.247804 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -5.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -545.120671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.120671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.120671 (E_RNA) where: Base-Base interactions energy: -386.908 where: short stacking energy: -151.612 Base-Backbone interact. energy: -0.086 local terms energy: -158.126989 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -43.849 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: 180 Temperature: 0.950000 Total energy: -552.665058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.665058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.665058 (E_RNA) where: Base-Base interactions energy: -393.935 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.047 local terms energy: -158.683946 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -48.221 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: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -554.689904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.689904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.689904 (E_RNA) where: Base-Base interactions energy: -393.254 where: short stacking energy: -154.729 Base-Backbone interact. energy: 1.141 local terms energy: -162.576810 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -50.962 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: 180 Temperature: 1.050000 Total energy: -531.787854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.787854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.787854 (E_RNA) where: Base-Base interactions energy: -376.576 where: short stacking energy: -148.168 Base-Backbone interact. energy: -0.069 local terms energy: -155.142753 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -47.260 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: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -527.076860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.076860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.076860 (E_RNA) where: Base-Base interactions energy: -382.818 where: short stacking energy: -154.514 Base-Backbone interact. energy: -0.024 local terms energy: -144.868312 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -504.399298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.399298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.399298 (E_RNA) where: Base-Base interactions energy: -360.294 where: short stacking energy: -140.656 Base-Backbone interact. energy: -0.166 local terms energy: -146.752902 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.814 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -429.011572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.011572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.011572 (E_RNA) where: Base-Base interactions energy: -288.438 where: short stacking energy: -109.499 Base-Backbone interact. energy: -0.050 local terms energy: -140.523716 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -443.986032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.986032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.986032 (E_RNA) where: Base-Base interactions energy: -321.047 where: short stacking energy: -121.035 Base-Backbone interact. energy: 1.164 local terms energy: -124.103637 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -35.941 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: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -120.825444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.825444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.825444 (E_RNA) where: Base-Base interactions energy: -35.378 where: short stacking energy: -30.616 Base-Backbone interact. energy: 0.573 local terms energy: -89.136298 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: 2.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -201.364212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.364212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.364212 (E_RNA) where: Base-Base interactions energy: -111.860 where: short stacking energy: -50.968 Base-Backbone interact. energy: -1.452 local terms energy: -88.052224 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -10.509 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: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -547.364521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.364521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.364521 (E_RNA) where: Base-Base interactions energy: -392.784 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.075 local terms energy: -155.011101 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -546.474886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.474886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.474886 (E_RNA) where: Base-Base interactions energy: -386.786 where: short stacking energy: -154.748 Base-Backbone interact. energy: -0.002 local terms energy: -159.687286 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -532.002966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.002966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.002966 (E_RNA) where: Base-Base interactions energy: -377.708 where: short stacking energy: -145.505 Base-Backbone interact. energy: -0.157 local terms energy: -154.137324 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -44.861 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: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -531.285670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.285670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.285670 (E_RNA) where: Base-Base interactions energy: -382.106 where: short stacking energy: -147.187 Base-Backbone interact. energy: -0.020 local terms energy: -149.964564 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -520.261368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.261368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.261368 (E_RNA) where: Base-Base interactions energy: -380.132 where: short stacking energy: -146.368 Base-Backbone interact. energy: -0.003 local terms energy: -140.126362 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -47.904 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: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -512.491226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.491226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.491226 (E_RNA) where: Base-Base interactions energy: -362.696 where: short stacking energy: -139.605 Base-Backbone interact. energy: -0.013 local terms energy: -149.782165 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -45.011 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: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -438.865868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.865868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.865868 (E_RNA) where: Base-Base interactions energy: -305.343 where: short stacking energy: -122.623 Base-Backbone interact. energy: -0.382 local terms energy: -133.141244 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -38.923 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: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -485.135120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.135120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.135120 (E_RNA) where: Base-Base interactions energy: -342.873 where: short stacking energy: -137.455 Base-Backbone interact. energy: -0.657 local terms energy: -141.605464 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -39.734 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: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -133.669975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.669975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.669975 (E_RNA) where: Base-Base interactions energy: -38.965 where: short stacking energy: -37.690 Base-Backbone interact. energy: 1.077 local terms energy: -95.782325 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -19.314 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: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -160.061056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.061056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.061056 (E_RNA) where: Base-Base interactions energy: -75.924 where: short stacking energy: -39.234 Base-Backbone interact. energy: -0.406 local terms energy: -83.730611 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: 4.347 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: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -561.471177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.471177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.471177 (E_RNA) where: Base-Base interactions energy: -395.345 where: short stacking energy: -153.730 Base-Backbone interact. energy: 0.931 local terms energy: -167.056876 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -540.151074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.151074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.151074 (E_RNA) where: Base-Base interactions energy: -382.189 where: short stacking energy: -143.604 Base-Backbone interact. energy: -0.002 local terms energy: -157.960628 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -545.979873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.979873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.979873 (E_RNA) where: Base-Base interactions energy: -383.928 where: short stacking energy: -150.999 Base-Backbone interact. energy: -0.083 local terms energy: -161.968952 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -48.069 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: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -530.618147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.618147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.618147 (E_RNA) where: Base-Base interactions energy: -391.544 where: short stacking energy: -152.349 Base-Backbone interact. energy: -0.125 local terms energy: -138.949559 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -44.963 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: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -521.901777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.901777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.901777 (E_RNA) where: Base-Base interactions energy: -379.250 where: short stacking energy: -152.432 Base-Backbone interact. energy: -0.018 local terms energy: -143.814964 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -506.000461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.000461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.000461 (E_RNA) where: Base-Base interactions energy: -356.034 where: short stacking energy: -133.728 Base-Backbone interact. energy: -0.259 local terms energy: -149.813525 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -514.021173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.021173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.021173 (E_RNA) where: Base-Base interactions energy: -373.123 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.164 local terms energy: -140.733994 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -460.506232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.506232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.506232 (E_RNA) where: Base-Base interactions energy: -342.393 where: short stacking energy: -127.882 Base-Backbone interact. energy: -0.199 local terms energy: -117.914019 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -39.121 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: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -134.768173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.768173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.768173 (E_RNA) where: Base-Base interactions energy: -46.465 where: short stacking energy: -44.412 Base-Backbone interact. energy: -0.396 local terms energy: -87.907436 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: 3.666 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: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -123.347262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.347262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.347262 (E_RNA) where: Base-Base interactions energy: -45.195 where: short stacking energy: -40.620 Base-Backbone interact. energy: -0.204 local terms energy: -77.948202 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -555.498818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.498818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.498818 (E_RNA) where: Base-Base interactions energy: -391.412 where: short stacking energy: -154.909 Base-Backbone interact. energy: -0.002 local terms energy: -164.085635 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -551.598411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.598411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.598411 (E_RNA) where: Base-Base interactions energy: -389.301 where: short stacking energy: -151.504 Base-Backbone interact. energy: -0.160 local terms energy: -162.136453 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -49.742 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: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -547.704849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.704849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.704849 (E_RNA) where: Base-Base interactions energy: -392.010 where: short stacking energy: -150.128 Base-Backbone interact. energy: -0.044 local terms energy: -155.651671 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -50.219 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: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -534.909490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.909490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.909490 (E_RNA) where: Base-Base interactions energy: -389.330 where: short stacking energy: -153.305 Base-Backbone interact. energy: -0.045 local terms energy: -145.534747 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -511.046571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.046571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.046571 (E_RNA) where: Base-Base interactions energy: -360.246 where: short stacking energy: -132.809 Base-Backbone interact. energy: 0.250 local terms energy: -151.050610 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -41.665 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: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -508.092683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.092683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.092683 (E_RNA) where: Base-Base interactions energy: -359.317 where: short stacking energy: -139.576 Base-Backbone interact. energy: -0.791 local terms energy: -147.984289 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -513.690870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.690870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.690870 (E_RNA) where: Base-Base interactions energy: -364.968 where: short stacking energy: -142.848 Base-Backbone interact. energy: -0.030 local terms energy: -149.659244 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -461.958891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.958891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.958891 (E_RNA) where: Base-Base interactions energy: -328.041 where: short stacking energy: -121.191 Base-Backbone interact. energy: -0.038 local terms energy: -133.879902 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -145.225036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.225036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.225036 (E_RNA) where: Base-Base interactions energy: -59.915 where: short stacking energy: -47.752 Base-Backbone interact. energy: -0.406 local terms energy: -85.065789 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -142.774847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.774847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.774847 (E_RNA) where: Base-Base interactions energy: -46.755 where: short stacking energy: -30.545 Base-Backbone interact. energy: -0.464 local terms energy: -95.556259 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: 1.222 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: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -562.305071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.305071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.305071 (E_RNA) where: Base-Base interactions energy: -391.683 where: short stacking energy: -155.537 Base-Backbone interact. energy: -0.044 local terms energy: -170.578215 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -50.802 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: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -554.049528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.049528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.049528 (E_RNA) where: Base-Base interactions energy: -392.883 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.041 local terms energy: -161.125170 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -49.461 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: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -541.670853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.670853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.670853 (E_RNA) where: Base-Base interactions energy: -386.938 where: short stacking energy: -153.317 Base-Backbone interact. energy: -0.093 local terms energy: -154.639283 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -533.249588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.249588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.249588 (E_RNA) where: Base-Base interactions energy: -378.878 where: short stacking energy: -146.325 Base-Backbone interact. energy: -0.059 local terms energy: -154.311972 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -44.734 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: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -518.103833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.103833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.103833 (E_RNA) where: Base-Base interactions energy: -375.141 where: short stacking energy: -149.364 Base-Backbone interact. energy: -0.069 local terms energy: -142.893407 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -44.951 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: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -515.298990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.298990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.298990 (E_RNA) where: Base-Base interactions energy: -366.491 where: short stacking energy: -141.779 Base-Backbone interact. energy: 1.112 local terms energy: -152.073886 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -518.284529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.284529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.284529 (E_RNA) where: Base-Base interactions energy: -377.633 where: short stacking energy: -150.347 Base-Backbone interact. energy: -0.409 local terms energy: -140.242328 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -44.915 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: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -457.822235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.822235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.822235 (E_RNA) where: Base-Base interactions energy: -327.476 where: short stacking energy: -134.274 Base-Backbone interact. energy: -0.383 local terms energy: -129.963108 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -38.451 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: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -145.625359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.625359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.625359 (E_RNA) where: Base-Base interactions energy: -59.703 where: short stacking energy: -38.635 Base-Backbone interact. energy: 1.435 local terms energy: -87.357769 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: 2.723 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: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -132.757535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.757535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.757535 (E_RNA) where: Base-Base interactions energy: -44.968 where: short stacking energy: -44.968 Base-Backbone interact. energy: -1.408 local terms energy: -87.524180 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -9.079 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: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -563.456265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.456265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.456265 (E_RNA) where: Base-Base interactions energy: -396.525 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.009 local terms energy: -166.922346 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -547.003723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.003723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.003723 (E_RNA) where: Base-Base interactions energy: -396.541 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.027 local terms energy: -155.479175 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -542.862342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.862342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.862342 (E_RNA) where: Base-Base interactions energy: -382.494 where: short stacking energy: -147.377 Base-Backbone interact. energy: -0.904 local terms energy: -159.464678 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -526.401544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.401544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.401544 (E_RNA) where: Base-Base interactions energy: -382.662 where: short stacking energy: -145.087 Base-Backbone interact. energy: -0.042 local terms energy: -143.697797 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -43.025 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: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -522.314631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.314631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.314631 (E_RNA) where: Base-Base interactions energy: -370.819 where: short stacking energy: -144.894 Base-Backbone interact. energy: -0.004 local terms energy: -151.492306 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -43.769 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: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -514.563253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.563253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.563253 (E_RNA) where: Base-Base interactions energy: -370.826 where: short stacking energy: -144.626 Base-Backbone interact. energy: -0.003 local terms energy: -143.734228 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -47.808 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: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -518.042959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.042959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.042959 (E_RNA) where: Base-Base interactions energy: -372.596 where: short stacking energy: -140.962 Base-Backbone interact. energy: 0.460 local terms energy: -146.543564 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -471.820569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.820569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.820569 (E_RNA) where: Base-Base interactions energy: -332.550 where: short stacking energy: -130.028 Base-Backbone interact. energy: 0.349 local terms energy: -139.619576 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -35.966 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: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -138.527759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.527759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.527759 (E_RNA) where: Base-Base interactions energy: -52.186 where: short stacking energy: -33.973 Base-Backbone interact. energy: 0.115 local terms energy: -86.457086 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: 4.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -128.619722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.619722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.619722 (E_RNA) where: Base-Base interactions energy: -53.916 where: short stacking energy: -48.911 Base-Backbone interact. energy: -0.031 local terms energy: -74.672276 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -4.154 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: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -554.358148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.358148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.358148 (E_RNA) where: Base-Base interactions energy: -393.260 where: short stacking energy: -159.679 Base-Backbone interact. energy: -0.021 local terms energy: -161.938751 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -554.689126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.689126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.689126 (E_RNA) where: Base-Base interactions energy: -389.977 where: short stacking energy: -152.484 Base-Backbone interact. energy: 0.627 local terms energy: -165.339850 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.000 (S_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: 186 Temperature: 1.000000 Total energy: -542.555991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.555991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.555991 (E_RNA) where: Base-Base interactions energy: -385.342 where: short stacking energy: -151.502 Base-Backbone interact. energy: -1.020 local terms energy: -156.194343 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -47.238 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: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -549.911853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.911853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.911853 (E_RNA) where: Base-Base interactions energy: -393.971 where: short stacking energy: -155.863 Base-Backbone interact. energy: -0.166 local terms energy: -155.774939 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -526.133497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.133497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.133497 (E_RNA) where: Base-Base interactions energy: -369.300 where: short stacking energy: -139.122 Base-Backbone interact. energy: -0.064 local terms energy: -157.728151 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -512.898298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.898298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.898298 (E_RNA) where: Base-Base interactions energy: -366.073 where: short stacking energy: -137.432 Base-Backbone interact. energy: -0.179 local terms energy: -146.646785 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -43.131 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: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -506.945174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.945174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.945174 (E_RNA) where: Base-Base interactions energy: -364.896 where: short stacking energy: -139.346 Base-Backbone interact. energy: -0.927 local terms energy: -141.676212 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -480.929615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.929615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.929615 (E_RNA) where: Base-Base interactions energy: -341.793 where: short stacking energy: -134.347 Base-Backbone interact. energy: -0.340 local terms energy: -138.797229 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -39.872 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: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -118.627246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.627246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.627246 (E_RNA) where: Base-Base interactions energy: -46.504 where: short stacking energy: -30.414 Base-Backbone interact. energy: -0.664 local terms energy: -71.459693 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: 6.588 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: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -128.219743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.219743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.219743 (E_RNA) where: Base-Base interactions energy: -43.740 where: short stacking energy: -33.138 Base-Backbone interact. energy: 3.850 local terms energy: -88.329551 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -1.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -556.295909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.295909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.295909 (E_RNA) where: Base-Base interactions energy: -393.800 where: short stacking energy: -147.894 Base-Backbone interact. energy: -0.001 local terms energy: -163.002980 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -546.699237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.699237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.699237 (E_RNA) where: Base-Base interactions energy: -385.569 where: short stacking energy: -148.908 Base-Backbone interact. energy: -0.002 local terms energy: -161.128028 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -535.341151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.341151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.341151 (E_RNA) where: Base-Base interactions energy: -387.981 where: short stacking energy: -152.329 Base-Backbone interact. energy: -0.057 local terms energy: -149.120173 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -529.135674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.135674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.135674 (E_RNA) where: Base-Base interactions energy: -376.805 where: short stacking energy: -149.642 Base-Backbone interact. energy: -0.014 local terms energy: -152.316753 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -525.663315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.663315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.663315 (E_RNA) where: Base-Base interactions energy: -368.330 where: short stacking energy: -149.244 Base-Backbone interact. energy: -0.138 local terms energy: -157.195283 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -44.780 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: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -520.265241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.265241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.265241 (E_RNA) where: Base-Base interactions energy: -366.743 where: short stacking energy: -139.399 Base-Backbone interact. energy: -0.495 local terms energy: -153.027333 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -47.886 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: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -511.175999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.175999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.175999 (E_RNA) where: Base-Base interactions energy: -369.227 where: short stacking energy: -139.031 Base-Backbone interact. energy: -0.059 local terms energy: -141.889686 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -44.446 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: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -508.391037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.391037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.391037 (E_RNA) where: Base-Base interactions energy: -368.215 where: short stacking energy: -139.439 Base-Backbone interact. energy: -0.297 local terms energy: -140.534494 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -143.536767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.536767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.536767 (E_RNA) where: Base-Base interactions energy: -48.986 where: short stacking energy: -30.638 Base-Backbone interact. energy: -0.249 local terms energy: -94.302446 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: 0.224 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: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -139.908335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.908335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.908335 (E_RNA) where: Base-Base interactions energy: -56.106 where: short stacking energy: -36.960 Base-Backbone interact. energy: -0.662 local terms energy: -83.140886 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: 7.196 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: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -551.584213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.584213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.584213 (E_RNA) where: Base-Base interactions energy: -390.782 where: short stacking energy: -149.997 Base-Backbone interact. energy: -0.102 local terms energy: -160.699602 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -539.901369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.901369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.901369 (E_RNA) where: Base-Base interactions energy: -389.788 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.024 local terms energy: -150.089295 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -47.499 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: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -536.074529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.074529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.074529 (E_RNA) where: Base-Base interactions energy: -378.400 where: short stacking energy: -155.096 Base-Backbone interact. energy: -0.057 local terms energy: -157.617639 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -47.093 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: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -532.962128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.962128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.962128 (E_RNA) where: Base-Base interactions energy: -386.047 where: short stacking energy: -150.609 Base-Backbone interact. energy: -0.294 local terms energy: -146.621792 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -48.524 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: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -532.600948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.600948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.600948 (E_RNA) where: Base-Base interactions energy: -383.045 where: short stacking energy: -151.919 Base-Backbone interact. energy: -0.047 local terms energy: -149.508642 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -520.924828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.924828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.924828 (E_RNA) where: Base-Base interactions energy: -368.461 where: short stacking energy: -139.912 Base-Backbone interact. energy: -0.430 local terms energy: -152.034568 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -48.394 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: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -503.010660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.010660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.010660 (E_RNA) where: Base-Base interactions energy: -367.666 where: short stacking energy: -146.411 Base-Backbone interact. energy: -0.494 local terms energy: -134.850661 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -43.355 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: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -495.071698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.071698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.071698 (E_RNA) where: Base-Base interactions energy: -351.144 where: short stacking energy: -139.731 Base-Backbone interact. energy: -0.646 local terms energy: -143.281864 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -45.458 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: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -143.842947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.842947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.842947 (E_RNA) where: Base-Base interactions energy: -68.084 where: short stacking energy: -58.957 Base-Backbone interact. energy: -0.628 local terms energy: -77.467135 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -1.728 tors. eta vs tors. theta energy: -3.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -133.835675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.835675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.835675 (E_RNA) where: Base-Base interactions energy: -53.949 where: short stacking energy: -42.186 Base-Backbone interact. energy: 2.187 local terms energy: -83.249597 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: 5.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -548.669085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.669085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.669085 (E_RNA) where: Base-Base interactions energy: -391.204 where: short stacking energy: -154.628 Base-Backbone interact. energy: -0.137 local terms energy: -157.328960 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -550.486997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.486997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.486997 (E_RNA) where: Base-Base interactions energy: -399.555 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.248 local terms energy: -150.683517 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -48.312 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: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -548.248837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.248837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.248837 (E_RNA) where: Base-Base interactions energy: -387.518 where: short stacking energy: -154.750 Base-Backbone interact. energy: -0.001 local terms energy: -160.729157 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -531.766034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.766034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.766034 (E_RNA) where: Base-Base interactions energy: -387.618 where: short stacking energy: -149.810 Base-Backbone interact. energy: -0.028 local terms energy: -144.403194 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -520.083570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.083570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.083570 (E_RNA) where: Base-Base interactions energy: -368.425 where: short stacking energy: -137.796 Base-Backbone interact. energy: -0.137 local terms energy: -157.679635 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.159 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -517.683445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.683445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.683445 (E_RNA) where: Base-Base interactions energy: -376.991 where: short stacking energy: -144.628 Base-Backbone interact. energy: 0.616 local terms energy: -141.308554 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -514.508294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.508294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.508294 (E_RNA) where: Base-Base interactions energy: -360.469 where: short stacking energy: -138.887 Base-Backbone interact. energy: -0.149 local terms energy: -153.890770 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -45.168 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: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -492.935399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.935399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.935399 (E_RNA) where: Base-Base interactions energy: -354.814 where: short stacking energy: -134.884 Base-Backbone interact. energy: -0.457 local terms energy: -137.664165 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -145.554949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.554949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.554949 (E_RNA) where: Base-Base interactions energy: -70.349 where: short stacking energy: -39.752 Base-Backbone interact. energy: 0.328 local terms energy: -75.533911 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -12.638 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -5.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -125.071507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.071507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.071507 (E_RNA) where: Base-Base interactions energy: -59.530 where: short stacking energy: -33.329 Base-Backbone interact. energy: -0.147 local terms energy: -65.394908 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: 10.801 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: 190 Temperature: 0.900000 Total energy: -552.314087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.314087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.314087 (E_RNA) where: Base-Base interactions energy: -396.236 where: short stacking energy: -152.936 Base-Backbone interact. energy: -0.237 local terms energy: -155.841223 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -48.379 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: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -547.451645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.451645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.451645 (E_RNA) where: Base-Base interactions energy: -395.545 where: short stacking energy: -150.399 Base-Backbone interact. energy: -0.059 local terms energy: -151.846676 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -44.588 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: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -540.891239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.891239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.891239 (E_RNA) where: Base-Base interactions energy: -379.905 where: short stacking energy: -143.536 Base-Backbone interact. energy: -0.000 local terms energy: -161.037472 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -524.896013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.896013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.896013 (E_RNA) where: Base-Base interactions energy: -373.701 where: short stacking energy: -142.968 Base-Backbone interact. energy: 0.532 local terms energy: -153.378935 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -533.296272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.296272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.296272 (E_RNA) where: Base-Base interactions energy: -382.023 where: short stacking energy: -155.306 Base-Backbone interact. energy: 0.695 local terms energy: -154.248411 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.281 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -521.113254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.113254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.113254 (E_RNA) where: Base-Base interactions energy: -372.095 where: short stacking energy: -143.563 Base-Backbone interact. energy: -0.467 local terms energy: -148.609683 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -514.984358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.984358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.984358 (E_RNA) where: Base-Base interactions energy: -371.017 where: short stacking energy: -137.415 Base-Backbone interact. energy: -0.092 local terms energy: -143.875435 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -495.428588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.428588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.428588 (E_RNA) where: Base-Base interactions energy: -350.229 where: short stacking energy: -143.462 Base-Backbone interact. energy: -0.054 local terms energy: -145.145910 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -42.502 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: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -131.110971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.110971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.110971 (E_RNA) where: Base-Base interactions energy: -53.748 where: short stacking energy: -42.695 Base-Backbone interact. energy: 0.777 local terms energy: -78.139773 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -6.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -144.753141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.753141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.753141 (E_RNA) where: Base-Base interactions energy: -54.929 where: short stacking energy: -41.887 Base-Backbone interact. energy: 0.544 local terms energy: -90.368274 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -3.289 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: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -546.050244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.050244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.050244 (E_RNA) where: Base-Base interactions energy: -387.636 where: short stacking energy: -149.476 Base-Backbone interact. energy: -0.122 local terms energy: -158.291388 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -43.077 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: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -551.809548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.809548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.809548 (E_RNA) where: Base-Base interactions energy: -391.168 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.004 local terms energy: -160.637311 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -540.733865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.733865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.733865 (E_RNA) where: Base-Base interactions energy: -392.629 where: short stacking energy: -156.602 Base-Backbone interact. energy: 0.520 local terms energy: -148.625050 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -43.804 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: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -538.039561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.039561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.039561 (E_RNA) where: Base-Base interactions energy: -381.996 where: short stacking energy: -149.734 Base-Backbone interact. energy: -0.056 local terms energy: -156.715082 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -521.996430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.996430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.996430 (E_RNA) where: Base-Base interactions energy: -369.594 where: short stacking energy: -147.456 Base-Backbone interact. energy: 1.189 local terms energy: -153.603851 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -522.625793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.625793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.625793 (E_RNA) where: Base-Base interactions energy: -367.186 where: short stacking energy: -144.184 Base-Backbone interact. energy: -0.060 local terms energy: -155.380073 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -46.852 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: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -495.019341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.019341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.019341 (E_RNA) where: Base-Base interactions energy: -360.603 where: short stacking energy: -130.814 Base-Backbone interact. energy: -0.266 local terms energy: -134.150641 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -44.099 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: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -499.854390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.854390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.854390 (E_RNA) where: Base-Base interactions energy: -356.474 where: short stacking energy: -137.174 Base-Backbone interact. energy: -0.830 local terms energy: -142.550966 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -42.929 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: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -139.207672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.207672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.207672 (E_RNA) where: Base-Base interactions energy: -40.960 where: short stacking energy: -38.003 Base-Backbone interact. energy: -0.351 local terms energy: -97.895802 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -7.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -136.427151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.427151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.427151 (E_RNA) where: Base-Base interactions energy: -52.974 where: short stacking energy: -37.390 Base-Backbone interact. energy: 0.597 local terms energy: -84.050103 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: 1.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -566.658077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.658077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.658077 (E_RNA) where: Base-Base interactions energy: -393.150 where: short stacking energy: -150.799 Base-Backbone interact. energy: -0.001 local terms energy: -173.506611 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -538.614643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.614643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.614643 (E_RNA) where: Base-Base interactions energy: -389.356 where: short stacking energy: -148.051 Base-Backbone interact. energy: -0.025 local terms energy: -149.676674 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -542.922830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.922830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.922830 (E_RNA) where: Base-Base interactions energy: -389.751 where: short stacking energy: -157.605 Base-Backbone interact. energy: -0.001 local terms energy: -153.170868 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -531.701381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.701381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.701381 (E_RNA) where: Base-Base interactions energy: -375.130 where: short stacking energy: -149.811 Base-Backbone interact. energy: 0.166 local terms energy: -156.737151 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -520.572752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.572752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.572752 (E_RNA) where: Base-Base interactions energy: -385.141 where: short stacking energy: -156.094 Base-Backbone interact. energy: -0.016 local terms energy: -135.415337 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -46.727 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: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -498.287705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.287705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.287705 (E_RNA) where: Base-Base interactions energy: -357.513 where: short stacking energy: -136.469 Base-Backbone interact. energy: 0.296 local terms energy: -141.070554 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -42.827 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: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -508.771955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.771955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.771955 (E_RNA) where: Base-Base interactions energy: -372.704 where: short stacking energy: -143.183 Base-Backbone interact. energy: -0.124 local terms energy: -135.943671 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -506.131117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.131117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.131117 (E_RNA) where: Base-Base interactions energy: -355.486 where: short stacking energy: -137.194 Base-Backbone interact. energy: -0.007 local terms energy: -150.638731 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -134.675607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.675607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.675607 (E_RNA) where: Base-Base interactions energy: -52.959 where: short stacking energy: -37.418 Base-Backbone interact. energy: -0.797 local terms energy: -80.920199 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -14.267 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: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -133.031842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.031842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.031842 (E_RNA) where: Base-Base interactions energy: -60.301 where: short stacking energy: -41.701 Base-Backbone interact. energy: 1.361 local terms energy: -74.091926 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -1.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -564.046028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.046028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.046028 (E_RNA) where: Base-Base interactions energy: -398.923 where: short stacking energy: -149.668 Base-Backbone interact. energy: -0.001 local terms energy: -165.122947 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -49.977 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: 193 Temperature: 0.950000 Total energy: -550.787145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.787145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.787145 (E_RNA) where: Base-Base interactions energy: -392.092 where: short stacking energy: -154.554 Base-Backbone interact. energy: -0.001 local terms energy: -158.694468 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -47.679 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: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -543.182935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.182935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.182935 (E_RNA) where: Base-Base interactions energy: -390.293 where: short stacking energy: -144.027 Base-Backbone interact. energy: -0.199 local terms energy: -152.690356 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -540.820942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.820942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.820942 (E_RNA) where: Base-Base interactions energy: -377.591 where: short stacking energy: -145.087 Base-Backbone interact. energy: -0.152 local terms energy: -163.077857 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -520.156152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.156152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.156152 (E_RNA) where: Base-Base interactions energy: -365.405 where: short stacking energy: -141.301 Base-Backbone interact. energy: -0.044 local terms energy: -154.707732 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -523.217242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.217242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.217242 (E_RNA) where: Base-Base interactions energy: -367.544 where: short stacking energy: -142.204 Base-Backbone interact. energy: -0.098 local terms energy: -155.574886 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -43.414 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: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -508.777266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.777266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.777266 (E_RNA) where: Base-Base interactions energy: -362.825 where: short stacking energy: -138.524 Base-Backbone interact. energy: -0.253 local terms energy: -145.699183 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -48.336 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: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -509.864485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.864485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.864485 (E_RNA) where: Base-Base interactions energy: -358.641 where: short stacking energy: -136.270 Base-Backbone interact. energy: -0.012 local terms energy: -151.211531 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -122.471023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.471023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.471023 (E_RNA) where: Base-Base interactions energy: -43.846 where: short stacking energy: -43.025 Base-Backbone interact. energy: 0.836 local terms energy: -79.460322 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: 0.899 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: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -121.832870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.832870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.832870 (E_RNA) where: Base-Base interactions energy: -37.216 where: short stacking energy: -33.687 Base-Backbone interact. energy: -0.272 local terms energy: -84.344963 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -3.796 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: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -553.125669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.125669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.125669 (E_RNA) where: Base-Base interactions energy: -396.209 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.157 local terms energy: -156.759738 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -554.833031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.833031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.833031 (E_RNA) where: Base-Base interactions energy: -393.696 where: short stacking energy: -159.249 Base-Backbone interact. energy: -0.000 local terms energy: -161.270819 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -537.783284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.783284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.783284 (E_RNA) where: Base-Base interactions energy: -389.270 where: short stacking energy: -152.983 Base-Backbone interact. energy: -0.121 local terms energy: -148.392128 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -46.566 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: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -543.207503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.207503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.207503 (E_RNA) where: Base-Base interactions energy: -390.218 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.772 local terms energy: -154.834286 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.616 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -524.998884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.998884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.998884 (E_RNA) where: Base-Base interactions energy: -381.707 where: short stacking energy: -152.765 Base-Backbone interact. energy: -0.091 local terms energy: -143.200367 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -42.854 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: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -526.704572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.704572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.704572 (E_RNA) where: Base-Base interactions energy: -378.928 where: short stacking energy: -145.575 Base-Backbone interact. energy: -0.002 local terms energy: -147.872230 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -514.663309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.663309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.663309 (E_RNA) where: Base-Base interactions energy: -373.860 where: short stacking energy: -144.100 Base-Backbone interact. energy: -0.014 local terms energy: -140.789660 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -513.647374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.647374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.647374 (E_RNA) where: Base-Base interactions energy: -368.737 where: short stacking energy: -136.515 Base-Backbone interact. energy: -0.230 local terms energy: -144.680769 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -138.033676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.033676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.033676 (E_RNA) where: Base-Base interactions energy: -64.120 where: short stacking energy: -46.843 Base-Backbone interact. energy: -0.967 local terms energy: -72.946924 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -129.159844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.159844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.159844 (E_RNA) where: Base-Base interactions energy: -47.025 where: short stacking energy: -41.817 Base-Backbone interact. energy: -0.604 local terms energy: -82.640599 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: 0.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -556.379301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.379301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.379301 (E_RNA) where: Base-Base interactions energy: -392.712 where: short stacking energy: -155.851 Base-Backbone interact. energy: -0.003 local terms energy: -163.664594 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -50.222 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: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -553.098322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.098322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.098322 (E_RNA) where: Base-Base interactions energy: -386.578 where: short stacking energy: -154.315 Base-Backbone interact. energy: -0.041 local terms energy: -167.085865 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -537.572713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.572713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.572713 (E_RNA) where: Base-Base interactions energy: -387.823 where: short stacking energy: -152.387 Base-Backbone interact. energy: -0.001 local terms energy: -149.749295 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -46.992 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: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -529.611632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.611632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.611632 (E_RNA) where: Base-Base interactions energy: -380.512 where: short stacking energy: -145.165 Base-Backbone interact. energy: -0.232 local terms energy: -148.867576 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -525.021737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.021737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.021737 (E_RNA) where: Base-Base interactions energy: -375.884 where: short stacking energy: -145.565 Base-Backbone interact. energy: -0.233 local terms energy: -148.905429 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -46.550 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: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -528.753733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.753733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.753733 (E_RNA) where: Base-Base interactions energy: -374.678 where: short stacking energy: -147.909 Base-Backbone interact. energy: -0.010 local terms energy: -154.066140 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -48.970 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: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -493.462840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.462840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.462840 (E_RNA) where: Base-Base interactions energy: -356.190 where: short stacking energy: -139.560 Base-Backbone interact. energy: -0.318 local terms energy: -136.955330 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -45.839 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: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -504.754768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.754768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.754768 (E_RNA) where: Base-Base interactions energy: -364.942 where: short stacking energy: -143.844 Base-Backbone interact. energy: -0.039 local terms energy: -139.773679 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -126.779330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.779330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.779330 (E_RNA) where: Base-Base interactions energy: -42.316 where: short stacking energy: -40.974 Base-Backbone interact. energy: 1.212 local terms energy: -85.675267 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: 0.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -121.436219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.436219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.436219 (E_RNA) where: Base-Base interactions energy: -53.237 where: short stacking energy: -33.105 Base-Backbone interact. energy: 0.276 local terms energy: -68.474614 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: 7.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -560.622300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.622300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.622300 (E_RNA) where: Base-Base interactions energy: -402.363 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.006 local terms energy: -158.254142 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -50.888 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: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -551.088309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.088309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.088309 (E_RNA) where: Base-Base interactions energy: -387.489 where: short stacking energy: -146.595 Base-Backbone interact. energy: -0.256 local terms energy: -163.835974 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -535.894443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.894443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.894443 (E_RNA) where: Base-Base interactions energy: -381.429 where: short stacking energy: -154.878 Base-Backbone interact. energy: -0.277 local terms energy: -154.188534 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -47.084 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: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -543.015962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.015962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.015962 (E_RNA) where: Base-Base interactions energy: -382.966 where: short stacking energy: -153.070 Base-Backbone interact. energy: -0.015 local terms energy: -160.034237 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -529.388843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.388843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.388843 (E_RNA) where: Base-Base interactions energy: -378.095 where: short stacking energy: -154.926 Base-Backbone interact. energy: -0.060 local terms energy: -151.572036 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -516.805658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.805658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.805658 (E_RNA) where: Base-Base interactions energy: -374.095 where: short stacking energy: -147.908 Base-Backbone interact. energy: -0.804 local terms energy: -141.905918 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -47.720 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: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -509.799759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.799759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.799759 (E_RNA) where: Base-Base interactions energy: -359.563 where: short stacking energy: -137.694 Base-Backbone interact. energy: -0.303 local terms energy: -149.933732 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -44.732 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: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -483.649661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.649661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.649661 (E_RNA) where: Base-Base interactions energy: -355.409 where: short stacking energy: -136.469 Base-Backbone interact. energy: -0.142 local terms energy: -128.098853 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -42.802 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: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -134.196797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.196797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.196797 (E_RNA) where: Base-Base interactions energy: -47.464 where: short stacking energy: -45.908 Base-Backbone interact. energy: -0.270 local terms energy: -86.462394 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -6.294 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: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -128.695172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.695172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.695172 (E_RNA) where: Base-Base interactions energy: -44.034 where: short stacking energy: -34.475 Base-Backbone interact. energy: -0.335 local terms energy: -84.325984 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -2.273 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: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -560.543506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.543506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.543506 (E_RNA) where: Base-Base interactions energy: -394.894 where: short stacking energy: -154.672 Base-Backbone interact. energy: -0.543 local terms energy: -165.106260 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -48.468 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: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -549.366711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.366711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.366711 (E_RNA) where: Base-Base interactions energy: -383.894 where: short stacking energy: -148.712 Base-Backbone interact. energy: -0.051 local terms energy: -165.422180 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -46.994 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: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -550.857834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.857834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.857834 (E_RNA) where: Base-Base interactions energy: -394.694 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.002 local terms energy: -156.162378 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -49.069 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: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -527.706680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.706680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.706680 (E_RNA) where: Base-Base interactions energy: -384.827 where: short stacking energy: -149.296 Base-Backbone interact. energy: -0.059 local terms energy: -144.193738 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -516.134202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.134202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.134202 (E_RNA) where: Base-Base interactions energy: -375.364 where: short stacking energy: -148.836 Base-Backbone interact. energy: -0.043 local terms energy: -140.727498 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -44.627 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: 197 Temperature: 1.150000 Total energy: -527.458816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.458816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.458816 (E_RNA) where: Base-Base interactions energy: -379.073 where: short stacking energy: -154.965 Base-Backbone interact. energy: -0.006 local terms energy: -148.379963 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -49.193 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: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -500.965311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.965311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.965311 (E_RNA) where: Base-Base interactions energy: -374.540 where: short stacking energy: -145.351 Base-Backbone interact. energy: -1.019 local terms energy: -125.406637 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -483.216041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.216041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.216041 (E_RNA) where: Base-Base interactions energy: -356.442 where: short stacking energy: -133.707 Base-Backbone interact. energy: -0.662 local terms energy: -126.111640 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -40.587 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: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -131.949907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.949907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.949907 (E_RNA) where: Base-Base interactions energy: -53.183 where: short stacking energy: -32.141 Base-Backbone interact. energy: -0.005 local terms energy: -78.761814 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -4.109 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: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -135.557706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.557706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.557706 (E_RNA) where: Base-Base interactions energy: -41.281 where: short stacking energy: -37.832 Base-Backbone interact. energy: -0.845 local terms energy: -93.432030 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -0.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -554.444266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.444266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.444266 (E_RNA) where: Base-Base interactions energy: -392.088 where: short stacking energy: -154.620 Base-Backbone interact. energy: -0.006 local terms energy: -162.350292 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -48.395 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: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -545.615914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.615914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.615914 (E_RNA) where: Base-Base interactions energy: -383.550 where: short stacking energy: -153.352 Base-Backbone interact. energy: -0.003 local terms energy: -162.829726 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -538.203831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.203831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.203831 (E_RNA) where: Base-Base interactions energy: -375.168 where: short stacking energy: -147.770 Base-Backbone interact. energy: -0.569 local terms energy: -162.467517 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -528.744072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.744072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.744072 (E_RNA) where: Base-Base interactions energy: -379.600 where: short stacking energy: -151.514 Base-Backbone interact. energy: -0.013 local terms energy: -149.691040 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -527.432862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.432862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.432862 (E_RNA) where: Base-Base interactions energy: -372.011 where: short stacking energy: -144.523 Base-Backbone interact. energy: -0.002 local terms energy: -155.727722 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -515.272795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.272795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.272795 (E_RNA) where: Base-Base interactions energy: -372.240 where: short stacking energy: -143.857 Base-Backbone interact. energy: -0.296 local terms energy: -142.736785 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -502.872627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.872627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.872627 (E_RNA) where: Base-Base interactions energy: -366.429 where: short stacking energy: -146.253 Base-Backbone interact. energy: -0.002 local terms energy: -136.441471 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -47.250 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: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -509.386705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.386705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.386705 (E_RNA) where: Base-Base interactions energy: -363.057 where: short stacking energy: -143.437 Base-Backbone interact. energy: -0.013 local terms energy: -146.317383 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -131.460487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.460487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.460487 (E_RNA) where: Base-Base interactions energy: -44.934 where: short stacking energy: -39.931 Base-Backbone interact. energy: -0.436 local terms energy: -86.090613 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -0.375 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: 198 Temperature: 1.350000 Total energy: -128.755708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.755708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.755708 (E_RNA) where: Base-Base interactions energy: -54.631 where: short stacking energy: -28.734 Base-Backbone interact. energy: 0.484 local terms energy: -74.609342 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: 4.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -555.222278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.222278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.222278 (E_RNA) where: Base-Base interactions energy: -392.956 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.002 local terms energy: -162.264607 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -47.146 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: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -551.453250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.453250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.453250 (E_RNA) where: Base-Base interactions energy: -387.556 where: short stacking energy: -151.880 Base-Backbone interact. energy: -0.658 local terms energy: -163.239397 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -46.986 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: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -539.825096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.825096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.825096 (E_RNA) where: Base-Base interactions energy: -386.364 where: short stacking energy: -154.226 Base-Backbone interact. energy: -0.283 local terms energy: -153.178937 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -49.372 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: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -526.479367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.479367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.479367 (E_RNA) where: Base-Base interactions energy: -375.792 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.132 local terms energy: -150.555635 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -518.343637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.343637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.343637 (E_RNA) where: Base-Base interactions energy: -370.292 where: short stacking energy: -147.070 Base-Backbone interact. energy: -0.633 local terms energy: -148.667286 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -503.619418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.619418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.619418 (E_RNA) where: Base-Base interactions energy: -367.333 where: short stacking energy: -140.574 Base-Backbone interact. energy: -0.003 local terms energy: -137.569968 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -516.151260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.151260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.151260 (E_RNA) where: Base-Base interactions energy: -368.806 where: short stacking energy: -144.858 Base-Backbone interact. energy: -0.004 local terms energy: -147.341756 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -46.004 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: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -501.232373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.232373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.232373 (E_RNA) where: Base-Base interactions energy: -363.057 where: short stacking energy: -139.736 Base-Backbone interact. energy: -0.295 local terms energy: -137.880712 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -48.247 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: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -151.640793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.640793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.640793 (E_RNA) where: Base-Base interactions energy: -52.184 where: short stacking energy: -34.987 Base-Backbone interact. energy: -0.093 local terms energy: -99.363718 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -129.670262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.670262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.670262 (E_RNA) where: Base-Base interactions energy: -49.323 where: short stacking energy: -20.053 Base-Backbone interact. energy: 1.600 local terms energy: -81.946901 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: 5.883 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: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -566.348190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.348190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.348190 (E_RNA) where: Base-Base interactions energy: -390.937 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.003 local terms energy: -175.408298 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -50.904 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: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -553.762472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.762472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.762472 (E_RNA) where: Base-Base interactions energy: -395.625 where: short stacking energy: -148.284 Base-Backbone interact. energy: -0.003 local terms energy: -158.134830 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -48.066 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: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -530.422305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.422305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.422305 (E_RNA) where: Base-Base interactions energy: -378.329 where: short stacking energy: -148.770 Base-Backbone interact. energy: -0.002 local terms energy: -152.091907 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -47.182 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: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -532.267706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.267706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.267706 (E_RNA) where: Base-Base interactions energy: -382.125 where: short stacking energy: -153.098 Base-Backbone interact. energy: -0.023 local terms energy: -150.823393 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -528.585282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.585282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.585282 (E_RNA) where: Base-Base interactions energy: -380.320 where: short stacking energy: -147.108 Base-Backbone interact. energy: -0.010 local terms energy: -148.255008 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -47.947 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: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -521.132022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.132022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.132022 (E_RNA) where: Base-Base interactions energy: -371.145 where: short stacking energy: -138.615 Base-Backbone interact. energy: -0.009 local terms energy: -149.977925 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -41.503 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: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -502.966159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.966159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.966159 (E_RNA) where: Base-Base interactions energy: -367.055 where: short stacking energy: -143.352 Base-Backbone interact. energy: -0.006 local terms energy: -135.904431 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -47.801 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: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -502.199160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.199160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.199160 (E_RNA) where: Base-Base interactions energy: -354.027 where: short stacking energy: -139.182 Base-Backbone interact. energy: -0.241 local terms energy: -147.931379 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -45.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -145.762283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.762283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.762283 (E_RNA) where: Base-Base interactions energy: -60.428 where: short stacking energy: -42.025 Base-Backbone interact. energy: -0.994 local terms energy: -84.653366 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -3.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -145.386829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.386829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.386829 (E_RNA) where: Base-Base interactions energy: -41.592 where: short stacking energy: -28.121 Base-Backbone interact. energy: -0.297 local terms energy: -103.498033 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -2.598 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: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -561.154418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.154418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.154418 (E_RNA) where: Base-Base interactions energy: -396.130 where: short stacking energy: -156.093 Base-Backbone interact. energy: 0.178 local terms energy: -165.538869 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -545.126080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.126080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.126080 (E_RNA) where: Base-Base interactions energy: -386.663 where: short stacking energy: -152.575 Base-Backbone interact. energy: -0.103 local terms energy: -158.360611 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -546.091668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.091668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.091668 (E_RNA) where: Base-Base interactions energy: -387.670 where: short stacking energy: -157.077 Base-Backbone interact. energy: -0.000 local terms energy: -158.576478 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -522.632165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.632165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.632165 (E_RNA) where: Base-Base interactions energy: -369.571 where: short stacking energy: -138.784 Base-Backbone interact. energy: -0.250 local terms energy: -152.811095 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -516.501671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.501671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.501671 (E_RNA) where: Base-Base interactions energy: -374.709 where: short stacking energy: -144.002 Base-Backbone interact. energy: -0.022 local terms energy: -143.015620 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -491.119270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.119270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.119270 (E_RNA) where: Base-Base interactions energy: -346.805 where: short stacking energy: -129.554 Base-Backbone interact. energy: -0.059 local terms energy: -144.255451 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -492.079016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.079016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.079016 (E_RNA) where: Base-Base interactions energy: -352.670 where: short stacking energy: -136.106 Base-Backbone interact. energy: -0.028 local terms energy: -139.380641 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -38.417 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: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -489.940279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.940279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.940279 (E_RNA) where: Base-Base interactions energy: -347.428 where: short stacking energy: -128.244 Base-Backbone interact. energy: 1.304 local terms energy: -143.816915 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -40.027 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: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -131.859881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.859881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.859881 (E_RNA) where: Base-Base interactions energy: -38.954 where: short stacking energy: -38.954 Base-Backbone interact. energy: 1.632 local terms energy: -94.761758 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -8.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -124.936359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.936359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.936359 (E_RNA) where: Base-Base interactions energy: -41.086 where: short stacking energy: -25.041 Base-Backbone interact. energy: -0.154 local terms energy: -83.695936 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: 0.475 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: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -557.090498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.090498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.090498 (E_RNA) where: Base-Base interactions energy: -394.912 where: short stacking energy: -154.945 Base-Backbone interact. energy: -0.041 local terms energy: -162.137797 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -48.507 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: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -552.216150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.216150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.216150 (E_RNA) where: Base-Base interactions energy: -396.010 where: short stacking energy: -154.501 Base-Backbone interact. energy: -0.046 local terms energy: -156.794045 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -537.186897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.186897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.186897 (E_RNA) where: Base-Base interactions energy: -372.909 where: short stacking energy: -151.076 Base-Backbone interact. energy: -0.106 local terms energy: -164.171349 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -48.072 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: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -539.393157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.393157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.393157 (E_RNA) where: Base-Base interactions energy: -382.364 where: short stacking energy: -152.756 Base-Backbone interact. energy: -0.028 local terms energy: -157.001367 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -46.508 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: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -521.925008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.925008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.925008 (E_RNA) where: Base-Base interactions energy: -367.430 where: short stacking energy: -143.483 Base-Backbone interact. energy: -0.003 local terms energy: -155.275475 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -506.165809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.165809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.165809 (E_RNA) where: Base-Base interactions energy: -358.044 where: short stacking energy: -141.077 Base-Backbone interact. energy: -0.653 local terms energy: -147.468632 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -45.312 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: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -503.621165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.621165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.621165 (E_RNA) where: Base-Base interactions energy: -359.513 where: short stacking energy: -145.386 Base-Backbone interact. energy: -0.364 local terms energy: -143.744292 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -481.454346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.454346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.454346 (E_RNA) where: Base-Base interactions energy: -344.577 where: short stacking energy: -130.033 Base-Backbone interact. energy: -0.777 local terms energy: -137.490792 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -135.348147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.348147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.348147 (E_RNA) where: Base-Base interactions energy: -61.062 where: short stacking energy: -38.303 Base-Backbone interact. energy: -1.221 local terms energy: -73.065293 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -12.671 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -1.982 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: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -130.722050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.722050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.722050 (E_RNA) where: Base-Base interactions energy: -50.576 where: short stacking energy: -38.332 Base-Backbone interact. energy: 2.941 local terms energy: -83.689209 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -2.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -552.428121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.428121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.428121 (E_RNA) where: Base-Base interactions energy: -395.826 where: short stacking energy: -156.165 Base-Backbone interact. energy: -0.002 local terms energy: -156.599843 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -548.232617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.232617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.232617 (E_RNA) where: Base-Base interactions energy: -383.608 where: short stacking energy: -148.844 Base-Backbone interact. energy: -0.011 local terms energy: -164.613962 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -47.004 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: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -529.533585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.533585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.533585 (E_RNA) where: Base-Base interactions energy: -393.226 where: short stacking energy: -154.176 Base-Backbone interact. energy: -0.048 local terms energy: -136.259801 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -43.567 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: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -533.689397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.689397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.689397 (E_RNA) where: Base-Base interactions energy: -381.116 where: short stacking energy: -150.388 Base-Backbone interact. energy: -0.018 local terms energy: -152.554944 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -532.762507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.762507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.762507 (E_RNA) where: Base-Base interactions energy: -380.478 where: short stacking energy: -142.351 Base-Backbone interact. energy: -0.008 local terms energy: -152.276618 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -45.841 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: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -512.859691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.859691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.859691 (E_RNA) where: Base-Base interactions energy: -358.737 where: short stacking energy: -140.009 Base-Backbone interact. energy: -0.067 local terms energy: -154.055756 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -42.316 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: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -496.309331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.309331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.309331 (E_RNA) where: Base-Base interactions energy: -360.171 where: short stacking energy: -137.160 Base-Backbone interact. energy: -0.002 local terms energy: -136.136114 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -482.126051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.126051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.126051 (E_RNA) where: Base-Base interactions energy: -333.484 where: short stacking energy: -135.419 Base-Backbone interact. energy: -0.832 local terms energy: -147.810048 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -47.443 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: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -136.241588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.241588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.241588 (E_RNA) where: Base-Base interactions energy: -46.074 where: short stacking energy: -36.612 Base-Backbone interact. energy: -1.931 local terms energy: -88.421232 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -132.284717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.284717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.284717 (E_RNA) where: Base-Base interactions energy: -38.857 where: short stacking energy: -38.857 Base-Backbone interact. energy: -0.385 local terms energy: -93.850491 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -1.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -558.883524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.883524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.883524 (E_RNA) where: Base-Base interactions energy: -390.242 where: short stacking energy: -150.787 Base-Backbone interact. energy: -0.835 local terms energy: -167.806640 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -48.616 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: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -545.771570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.771570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.771570 (E_RNA) where: Base-Base interactions energy: -388.169 where: short stacking energy: -151.427 Base-Backbone interact. energy: -0.001 local terms energy: -157.602189 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -540.128600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.128600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.128600 (E_RNA) where: Base-Base interactions energy: -385.590 where: short stacking energy: -143.052 Base-Backbone interact. energy: -0.177 local terms energy: -154.361772 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -46.831 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: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -542.835318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.835318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.835318 (E_RNA) where: Base-Base interactions energy: -381.758 where: short stacking energy: -156.393 Base-Backbone interact. energy: -0.403 local terms energy: -162.603765 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -526.878303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.878303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.878303 (E_RNA) where: Base-Base interactions energy: -377.230 where: short stacking energy: -153.422 Base-Backbone interact. energy: -0.115 local terms energy: -149.532964 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -43.979 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: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -529.029942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.029942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.029942 (E_RNA) where: Base-Base interactions energy: -379.613 where: short stacking energy: -146.448 Base-Backbone interact. energy: -0.027 local terms energy: -149.390001 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -508.049095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.049095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.049095 (E_RNA) where: Base-Base interactions energy: -374.196 where: short stacking energy: -145.132 Base-Backbone interact. energy: -0.049 local terms energy: -133.804553 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -46.031 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: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -490.438809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.438809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.438809 (E_RNA) where: Base-Base interactions energy: -352.974 where: short stacking energy: -132.585 Base-Backbone interact. energy: -0.730 local terms energy: -137.514151 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -139.624616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.624616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.624616 (E_RNA) where: Base-Base interactions energy: -52.996 where: short stacking energy: -32.539 Base-Backbone interact. energy: 2.477 local terms energy: -89.105659 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: 3.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -138.992017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.992017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.992017 (E_RNA) where: Base-Base interactions energy: -59.314 where: short stacking energy: -41.408 Base-Backbone interact. energy: -0.599 local terms energy: -79.078703 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -0.843 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: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -547.225111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.225111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.225111 (E_RNA) where: Base-Base interactions energy: -397.189 where: short stacking energy: -161.322 Base-Backbone interact. energy: -0.090 local terms energy: -149.945630 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -45.708 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: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -541.632353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.632353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.632353 (E_RNA) where: Base-Base interactions energy: -387.575 where: short stacking energy: -153.652 Base-Backbone interact. energy: -0.009 local terms energy: -154.047819 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -45.737 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: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -544.774881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.774881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.774881 (E_RNA) where: Base-Base interactions energy: -380.072 where: short stacking energy: -148.521 Base-Backbone interact. energy: -0.134 local terms energy: -164.568185 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -536.023289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.023289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.023289 (E_RNA) where: Base-Base interactions energy: -386.415 where: short stacking energy: -150.289 Base-Backbone interact. energy: -0.481 local terms energy: -149.723318 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -526.554211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.554211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.554211 (E_RNA) where: Base-Base interactions energy: -372.461 where: short stacking energy: -150.639 Base-Backbone interact. energy: -0.011 local terms energy: -154.082898 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -46.318 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: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -521.483006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.483006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.483006 (E_RNA) where: Base-Base interactions energy: -372.771 where: short stacking energy: -148.419 Base-Backbone interact. energy: -0.399 local terms energy: -148.312773 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -511.011783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.011783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.011783 (E_RNA) where: Base-Base interactions energy: -360.261 where: short stacking energy: -137.833 Base-Backbone interact. energy: -0.081 local terms energy: -150.670510 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -45.654 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: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -480.452081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.452081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.452081 (E_RNA) where: Base-Base interactions energy: -352.235 where: short stacking energy: -131.030 Base-Backbone interact. energy: -0.427 local terms energy: -127.789650 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -133.514079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.514079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.514079 (E_RNA) where: Base-Base interactions energy: -61.755 where: short stacking energy: -21.574 Base-Backbone interact. energy: -0.682 local terms energy: -71.077010 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -2.065 tors. eta vs tors. theta energy: 4.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -122.301086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.301086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.301086 (E_RNA) where: Base-Base interactions energy: -48.222 where: short stacking energy: -32.259 Base-Backbone interact. energy: 2.711 local terms energy: -76.790239 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: 1.216 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: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -553.461150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.461150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.461150 (E_RNA) where: Base-Base interactions energy: -395.124 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.001 local terms energy: -158.335494 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -552.979189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.979189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.979189 (E_RNA) where: Base-Base interactions energy: -392.374 where: short stacking energy: -159.998 Base-Backbone interact. energy: -0.029 local terms energy: -161.085988 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -543.543739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.543739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.543739 (E_RNA) where: Base-Base interactions energy: -383.318 where: short stacking energy: -152.794 Base-Backbone interact. energy: -0.003 local terms energy: -160.753656 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -519.292743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.292743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.292743 (E_RNA) where: Base-Base interactions energy: -368.247 where: short stacking energy: -140.372 Base-Backbone interact. energy: -0.059 local terms energy: -150.986193 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -48.620 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: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -524.303372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.303372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.303372 (E_RNA) where: Base-Base interactions energy: -379.620 where: short stacking energy: -141.681 Base-Backbone interact. energy: -0.559 local terms energy: -144.124745 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -519.481019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.481019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.481019 (E_RNA) where: Base-Base interactions energy: -373.611 where: short stacking energy: -149.997 Base-Backbone interact. energy: -0.572 local terms energy: -145.298248 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -43.367 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: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -509.742862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.742862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.742862 (E_RNA) where: Base-Base interactions energy: -361.532 where: short stacking energy: -138.365 Base-Backbone interact. energy: -0.001 local terms energy: -148.210076 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -47.242 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: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -492.112870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.112870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.112870 (E_RNA) where: Base-Base interactions energy: -357.343 where: short stacking energy: -128.359 Base-Backbone interact. energy: -0.643 local terms energy: -134.126966 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -40.514 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: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -131.319356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.319356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.319356 (E_RNA) where: Base-Base interactions energy: -49.103 where: short stacking energy: -39.928 Base-Backbone interact. energy: -1.017 local terms energy: -81.200236 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: 1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -134.835242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.835242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.835242 (E_RNA) where: Base-Base interactions energy: -42.803 where: short stacking energy: -39.090 Base-Backbone interact. energy: 0.207 local terms energy: -92.523078 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -1.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -545.360382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.360382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.360382 (E_RNA) where: Base-Base interactions energy: -391.367 where: short stacking energy: -150.651 Base-Backbone interact. energy: -0.129 local terms energy: -153.864051 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -555.941931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.941931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.941931 (E_RNA) where: Base-Base interactions energy: -394.158 where: short stacking energy: -155.180 Base-Backbone interact. energy: -0.006 local terms energy: -161.837896 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -530.237798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.237798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.237798 (E_RNA) where: Base-Base interactions energy: -376.060 where: short stacking energy: -146.102 Base-Backbone interact. energy: -0.560 local terms energy: -153.617987 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -540.223331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.223331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.223331 (E_RNA) where: Base-Base interactions energy: -382.202 where: short stacking energy: -152.305 Base-Backbone interact. energy: -0.005 local terms energy: -158.015767 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -526.504596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.504596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.504596 (E_RNA) where: Base-Base interactions energy: -383.637 where: short stacking energy: -150.713 Base-Backbone interact. energy: -0.007 local terms energy: -142.860709 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -47.191 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: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -525.456965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.456965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.456965 (E_RNA) where: Base-Base interactions energy: -376.268 where: short stacking energy: -151.347 Base-Backbone interact. energy: -0.108 local terms energy: -149.080756 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -521.886254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.886254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.886254 (E_RNA) where: Base-Base interactions energy: -362.427 where: short stacking energy: -145.517 Base-Backbone interact. energy: -0.021 local terms energy: -159.438403 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -43.305 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: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -499.390596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.390596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.390596 (E_RNA) where: Base-Base interactions energy: -348.956 where: short stacking energy: -130.479 Base-Backbone interact. energy: -1.762 local terms energy: -148.673021 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -47.299 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: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -150.580931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.580931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.580931 (E_RNA) where: Base-Base interactions energy: -54.304 where: short stacking energy: -40.829 Base-Backbone interact. energy: -0.697 local terms energy: -95.579599 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: 1.480 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: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -123.076052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.076052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.076052 (E_RNA) where: Base-Base interactions energy: -42.852 where: short stacking energy: -29.186 Base-Backbone interact. energy: -0.513 local terms energy: -79.711775 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: 2.098 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: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -560.227443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.227443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.227443 (E_RNA) where: Base-Base interactions energy: -396.966 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.009 local terms energy: -163.252061 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -51.119 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: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -543.904072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.904072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.904072 (E_RNA) where: Base-Base interactions energy: -392.190 where: short stacking energy: -153.454 Base-Backbone interact. energy: -0.008 local terms energy: -151.705737 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -542.524664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.524664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.524664 (E_RNA) where: Base-Base interactions energy: -374.514 where: short stacking energy: -146.186 Base-Backbone interact. energy: -0.001 local terms energy: -168.009717 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -49.455 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: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -527.355790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.355790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.355790 (E_RNA) where: Base-Base interactions energy: -379.816 where: short stacking energy: -144.581 Base-Backbone interact. energy: -0.664 local terms energy: -146.876259 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -46.594 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: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -518.057813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.057813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.057813 (E_RNA) where: Base-Base interactions energy: -369.659 where: short stacking energy: -148.770 Base-Backbone interact. energy: -0.004 local terms energy: -149.578573 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -515.377342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.377342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.377342 (E_RNA) where: Base-Base interactions energy: -371.309 where: short stacking energy: -142.551 Base-Backbone interact. energy: -0.001 local terms energy: -144.066960 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -511.211228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.211228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.211228 (E_RNA) where: Base-Base interactions energy: -376.799 where: short stacking energy: -146.065 Base-Backbone interact. energy: 0.754 local terms energy: -135.165977 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -43.150 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: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -502.181982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.181982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.181982 (E_RNA) where: Base-Base interactions energy: -360.447 where: short stacking energy: -142.057 Base-Backbone interact. energy: -0.104 local terms energy: -142.057240 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -127.661110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.661110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.661110 (E_RNA) where: Base-Base interactions energy: -49.013 where: short stacking energy: -45.778 Base-Backbone interact. energy: -0.201 local terms energy: -78.447064 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -1.071 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: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -122.532026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.532026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.532026 (E_RNA) where: Base-Base interactions energy: -42.432 where: short stacking energy: -42.532 Base-Backbone interact. energy: 1.573 local terms energy: -82.016012 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -0.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -548.541866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.541866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.541866 (E_RNA) where: Base-Base interactions energy: -391.248 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.011 local terms energy: -157.282935 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -552.387444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.387444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.387444 (E_RNA) where: Base-Base interactions energy: -389.569 where: short stacking energy: -155.483 Base-Backbone interact. energy: -0.647 local terms energy: -162.171417 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -50.095 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: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -534.620071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.620071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.620071 (E_RNA) where: Base-Base interactions energy: -375.002 where: short stacking energy: -151.758 Base-Backbone interact. energy: -0.005 local terms energy: -159.613420 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -534.950157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.950157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.950157 (E_RNA) where: Base-Base interactions energy: -384.928 where: short stacking energy: -151.596 Base-Backbone interact. energy: -0.052 local terms energy: -149.969757 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -524.035571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.035571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.035571 (E_RNA) where: Base-Base interactions energy: -369.193 where: short stacking energy: -142.228 Base-Backbone interact. energy: -0.007 local terms energy: -154.835752 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -44.547 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: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -512.975521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.975521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.975521 (E_RNA) where: Base-Base interactions energy: -367.711 where: short stacking energy: -135.734 Base-Backbone interact. energy: -0.132 local terms energy: -145.358772 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -502.310844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.310844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.310844 (E_RNA) where: Base-Base interactions energy: -365.056 where: short stacking energy: -143.638 Base-Backbone interact. energy: -0.311 local terms energy: -136.943389 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -46.525 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: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -496.756621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.756621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.756621 (E_RNA) where: Base-Base interactions energy: -352.873 where: short stacking energy: -131.985 Base-Backbone interact. energy: -0.182 local terms energy: -146.177824 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.476 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -147.016442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.016442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.016442 (E_RNA) where: Base-Base interactions energy: -70.777 where: short stacking energy: -33.356 Base-Backbone interact. energy: -1.267 local terms energy: -74.972926 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: 3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -135.466103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.466103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.466103 (E_RNA) where: Base-Base interactions energy: -35.314 where: short stacking energy: -21.687 Base-Backbone interact. energy: -1.666 local terms energy: -98.486291 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: 0.419 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: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -554.499272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.499272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.499272 (E_RNA) where: Base-Base interactions energy: -394.177 where: short stacking energy: -152.713 Base-Backbone interact. energy: -0.267 local terms energy: -160.055527 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -47.973 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: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -554.695654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.695654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.695654 (E_RNA) where: Base-Base interactions energy: -393.831 where: short stacking energy: -154.868 Base-Backbone interact. energy: -0.003 local terms energy: -160.862026 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -50.561 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: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -547.035106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.035106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.035106 (E_RNA) where: Base-Base interactions energy: -390.630 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.003 local terms energy: -156.402308 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -49.867 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: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -521.328652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.328652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.328652 (E_RNA) where: Base-Base interactions energy: -374.717 where: short stacking energy: -148.319 Base-Backbone interact. energy: 0.004 local terms energy: -150.036868 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.421 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -542.285879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.285879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.285879 (E_RNA) where: Base-Base interactions energy: -389.413 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.003 local terms energy: -152.870517 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -50.708 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: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -522.517043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.517043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.517043 (E_RNA) where: Base-Base interactions energy: -363.813 where: short stacking energy: -142.875 Base-Backbone interact. energy: -0.002 local terms energy: -158.701986 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -46.756 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: 210 Temperature: 1.200000 Total energy: -498.892553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.892553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.892553 (E_RNA) where: Base-Base interactions energy: -355.272 where: short stacking energy: -138.395 Base-Backbone interact. energy: -0.885 local terms energy: -142.735086 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -509.231571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.231571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.231571 (E_RNA) where: Base-Base interactions energy: -376.088 where: short stacking energy: -149.560 Base-Backbone interact. energy: -0.459 local terms energy: -132.997691 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -140.353024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.353024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.353024 (E_RNA) where: Base-Base interactions energy: -51.366 where: short stacking energy: -44.435 Base-Backbone interact. energy: -0.906 local terms energy: -88.080940 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -10.762 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: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -138.239425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.239425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.239425 (E_RNA) where: Base-Base interactions energy: -46.718 where: short stacking energy: -30.278 Base-Backbone interact. energy: 0.311 local terms energy: -91.831847 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -2.608 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: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -551.736464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.736464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.736464 (E_RNA) where: Base-Base interactions energy: -374.649 where: short stacking energy: -146.455 Base-Backbone interact. energy: -0.123 local terms energy: -176.965229 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -50.435 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: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -537.527157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.527157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.527157 (E_RNA) where: Base-Base interactions energy: -378.586 where: short stacking energy: -146.551 Base-Backbone interact. energy: -0.052 local terms energy: -159.639170 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -541.968631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.968631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.968631 (E_RNA) where: Base-Base interactions energy: -386.581 where: short stacking energy: -154.551 Base-Backbone interact. energy: -0.028 local terms energy: -155.359461 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -535.413100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.413100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.413100 (E_RNA) where: Base-Base interactions energy: -388.132 where: short stacking energy: -159.989 Base-Backbone interact. energy: -0.014 local terms energy: -147.375820 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -531.505962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.505962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.505962 (E_RNA) where: Base-Base interactions energy: -383.037 where: short stacking energy: -150.365 Base-Backbone interact. energy: -0.002 local terms energy: -148.466961 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -50.244 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: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -520.490711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.490711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.490711 (E_RNA) where: Base-Base interactions energy: -377.196 where: short stacking energy: -155.694 Base-Backbone interact. energy: -0.200 local terms energy: -144.653141 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -507.961275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.961275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.961275 (E_RNA) where: Base-Base interactions energy: -376.134 where: short stacking energy: -145.334 Base-Backbone interact. energy: -0.131 local terms energy: -137.030342 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.334 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -506.080761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.080761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.080761 (E_RNA) where: Base-Base interactions energy: -364.523 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.780 local terms energy: -140.777476 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -48.574 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: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -127.648015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.648015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.648015 (E_RNA) where: Base-Base interactions energy: -61.315 where: short stacking energy: -52.581 Base-Backbone interact. energy: -0.206 local terms energy: -66.859157 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -3.881 tors. eta vs tors. theta energy: -2.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -140.626061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.626061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.626061 (E_RNA) where: Base-Base interactions energy: -63.829 where: short stacking energy: -42.470 Base-Backbone interact. energy: -0.362 local terms energy: -76.434523 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -6.400 tors. eta vs tors. theta energy: 1.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -547.705346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.705346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.705346 (E_RNA) where: Base-Base interactions energy: -394.661 where: short stacking energy: -150.125 Base-Backbone interact. energy: -0.182 local terms energy: -152.988610 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -540.763594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.763594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.763594 (E_RNA) where: Base-Base interactions energy: -387.799 where: short stacking energy: -153.049 Base-Backbone interact. energy: -0.005 local terms energy: -152.959263 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -44.438 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: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -551.542669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.542669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.542669 (E_RNA) where: Base-Base interactions energy: -392.803 where: short stacking energy: -153.769 Base-Backbone interact. energy: -0.002 local terms energy: -158.736839 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -47.396 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: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -539.301764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.301764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.301764 (E_RNA) where: Base-Base interactions energy: -382.579 where: short stacking energy: -152.609 Base-Backbone interact. energy: -0.230 local terms energy: -156.492473 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -511.924650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.924650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.924650 (E_RNA) where: Base-Base interactions energy: -373.407 where: short stacking energy: -141.795 Base-Backbone interact. energy: -0.003 local terms energy: -138.514844 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -46.462 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: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -499.516757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.516757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.516757 (E_RNA) where: Base-Base interactions energy: -356.813 where: short stacking energy: -132.696 Base-Backbone interact. energy: 0.178 local terms energy: -142.881574 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -42.899 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: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -483.227238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.227238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.227238 (E_RNA) where: Base-Base interactions energy: -343.729 where: short stacking energy: -134.055 Base-Backbone interact. energy: -0.123 local terms energy: -139.375550 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -494.201040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.201040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.201040 (E_RNA) where: Base-Base interactions energy: -347.606 where: short stacking energy: -132.115 Base-Backbone interact. energy: -0.635 local terms energy: -146.147401 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -133.628550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.628550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.628550 (E_RNA) where: Base-Base interactions energy: -48.184 where: short stacking energy: -34.508 Base-Backbone interact. energy: 0.584 local terms energy: -86.028689 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -1.180 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: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -129.393474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.393474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.393474 (E_RNA) where: Base-Base interactions energy: -45.926 where: short stacking energy: -45.926 Base-Backbone interact. energy: -0.721 local terms energy: -82.746081 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -8.467 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: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -550.239886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.239886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.239886 (E_RNA) where: Base-Base interactions energy: -393.900 where: short stacking energy: -154.798 Base-Backbone interact. energy: -0.283 local terms energy: -156.056390 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -47.265 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: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -537.468926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.468926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.468926 (E_RNA) where: Base-Base interactions energy: -383.055 where: short stacking energy: -146.919 Base-Backbone interact. energy: -0.248 local terms energy: -154.165961 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -43.588 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: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -540.957125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.957125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.957125 (E_RNA) where: Base-Base interactions energy: -381.656 where: short stacking energy: -145.354 Base-Backbone interact. energy: -0.014 local terms energy: -160.832597 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -527.577543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.577543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.577543 (E_RNA) where: Base-Base interactions energy: -381.028 where: short stacking energy: -153.575 Base-Backbone interact. energy: -0.009 local terms energy: -147.025564 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -516.065686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.065686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.065686 (E_RNA) where: Base-Base interactions energy: -368.620 where: short stacking energy: -138.628 Base-Backbone interact. energy: -0.256 local terms energy: -147.188960 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -43.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -508.317451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.317451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.317451 (E_RNA) where: Base-Base interactions energy: -362.013 where: short stacking energy: -145.081 Base-Backbone interact. energy: -0.008 local terms energy: -146.296612 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -46.507 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: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -506.774045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.774045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.774045 (E_RNA) where: Base-Base interactions energy: -358.046 where: short stacking energy: -136.784 Base-Backbone interact. energy: -0.281 local terms energy: -148.447851 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -487.705776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.705776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.705776 (E_RNA) where: Base-Base interactions energy: -348.102 where: short stacking energy: -132.126 Base-Backbone interact. energy: -0.221 local terms energy: -139.382280 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -41.341 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: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -157.429084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.429084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.429084 (E_RNA) where: Base-Base interactions energy: -72.100 where: short stacking energy: -39.724 Base-Backbone interact. energy: -2.567 local terms energy: -83.228307 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: 1.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -133.086505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.086505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.086505 (E_RNA) where: Base-Base interactions energy: -57.003 where: short stacking energy: -15.954 Base-Backbone interact. energy: 3.662 local terms energy: -79.745665 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: 6.693 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: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -553.575708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.575708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.575708 (E_RNA) where: Base-Base interactions energy: -389.724 where: short stacking energy: -159.528 Base-Backbone interact. energy: -0.415 local terms energy: -163.436877 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -50.079 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: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -545.296456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.296456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.296456 (E_RNA) where: Base-Base interactions energy: -385.582 where: short stacking energy: -158.939 Base-Backbone interact. energy: -0.016 local terms energy: -159.697774 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -51.239 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: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -538.247601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.247601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.247601 (E_RNA) where: Base-Base interactions energy: -376.057 where: short stacking energy: -153.619 Base-Backbone interact. energy: -0.016 local terms energy: -162.175032 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -49.798 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: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -525.461555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.461555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.461555 (E_RNA) where: Base-Base interactions energy: -378.334 where: short stacking energy: -148.380 Base-Backbone interact. energy: -0.070 local terms energy: -147.057130 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -45.413 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: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -519.313103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.313103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.313103 (E_RNA) where: Base-Base interactions energy: -375.040 where: short stacking energy: -152.049 Base-Backbone interact. energy: -0.827 local terms energy: -143.445847 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -44.619 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: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -507.414324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.414324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.414324 (E_RNA) where: Base-Base interactions energy: -365.052 where: short stacking energy: -133.851 Base-Backbone interact. energy: -0.050 local terms energy: -142.312968 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -44.154 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: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -499.311237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.311237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.311237 (E_RNA) where: Base-Base interactions energy: -369.993 where: short stacking energy: -145.749 Base-Backbone interact. energy: -0.751 local terms energy: -128.566750 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -44.923 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: 214 Temperature: 1.250000 Total energy: -486.279172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.279172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.279172 (E_RNA) where: Base-Base interactions energy: -342.242 where: short stacking energy: -131.983 Base-Backbone interact. energy: 0.710 local terms energy: -145.383828 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -153.065308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.065308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.065308 (E_RNA) where: Base-Base interactions energy: -80.623 where: short stacking energy: -42.883 Base-Backbone interact. energy: 0.310 local terms energy: -72.752287 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: 2.918 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: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -119.784721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.784721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.784721 (E_RNA) where: Base-Base interactions energy: -46.689 where: short stacking energy: -44.987 Base-Backbone interact. energy: -1.400 local terms energy: -71.694782 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: 2.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -556.156168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.156168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.156168 (E_RNA) where: Base-Base interactions energy: -388.989 where: short stacking energy: -154.188 Base-Backbone interact. energy: -0.014 local terms energy: -167.153028 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -50.996 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: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -546.821436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.821436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.821436 (E_RNA) where: Base-Base interactions energy: -392.354 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.005 local terms energy: -154.462669 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -542.719557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.719557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.719557 (E_RNA) where: Base-Base interactions energy: -384.468 where: short stacking energy: -153.832 Base-Backbone interact. energy: 0.552 local terms energy: -158.803292 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -529.576578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.576578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.576578 (E_RNA) where: Base-Base interactions energy: -375.810 where: short stacking energy: -144.673 Base-Backbone interact. energy: -0.141 local terms energy: -153.625796 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -512.391958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.391958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.391958 (E_RNA) where: Base-Base interactions energy: -366.166 where: short stacking energy: -137.337 Base-Backbone interact. energy: -0.120 local terms energy: -146.106181 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -42.649 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: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -516.645377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.645377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.645377 (E_RNA) where: Base-Base interactions energy: -371.743 where: short stacking energy: -144.146 Base-Backbone interact. energy: -0.102 local terms energy: -145.146371 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -472.508322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.508322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.508322 (E_RNA) where: Base-Base interactions energy: -335.611 where: short stacking energy: -127.392 Base-Backbone interact. energy: -0.005 local terms energy: -136.892972 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -485.100439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.100439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.100439 (E_RNA) where: Base-Base interactions energy: -369.705 where: short stacking energy: -138.884 Base-Backbone interact. energy: 0.611 local terms energy: -116.678727 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -137.467950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.467950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.467950 (E_RNA) where: Base-Base interactions energy: -68.806 where: short stacking energy: -31.815 Base-Backbone interact. energy: 0.354 local terms energy: -69.016156 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -9.889 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: 0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -132.391728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.391728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.391728 (E_RNA) where: Base-Base interactions energy: -44.506 where: short stacking energy: -39.700 Base-Backbone interact. energy: 0.351 local terms energy: -88.236852 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -556.944034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.944034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.944034 (E_RNA) where: Base-Base interactions energy: -395.020 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.046 local terms energy: -161.877761 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -550.407261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.407261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.407261 (E_RNA) where: Base-Base interactions energy: -393.870 where: short stacking energy: -155.354 Base-Backbone interact. energy: -0.004 local terms energy: -156.533680 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -50.929 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: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -541.836768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.836768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.836768 (E_RNA) where: Base-Base interactions energy: -388.159 where: short stacking energy: -152.733 Base-Backbone interact. energy: 0.163 local terms energy: -153.840811 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -46.804 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: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -542.653254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.653254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.653254 (E_RNA) where: Base-Base interactions energy: -384.672 where: short stacking energy: -146.694 Base-Backbone interact. energy: -0.608 local terms energy: -157.508073 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -515.366659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.366659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.366659 (E_RNA) where: Base-Base interactions energy: -369.721 where: short stacking energy: -146.492 Base-Backbone interact. energy: -0.223 local terms energy: -145.422682 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -524.238769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.238769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.238769 (E_RNA) where: Base-Base interactions energy: -379.095 where: short stacking energy: -144.590 Base-Backbone interact. energy: -0.004 local terms energy: -145.140453 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -46.272 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: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -497.455477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.455477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.455477 (E_RNA) where: Base-Base interactions energy: -359.194 where: short stacking energy: -135.072 Base-Backbone interact. energy: -0.286 local terms energy: -138.312641 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -473.807178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.807178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.807178 (E_RNA) where: Base-Base interactions energy: -332.561 where: short stacking energy: -127.926 Base-Backbone interact. energy: -0.299 local terms energy: -141.241827 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -137.124477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.124477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.124477 (E_RNA) where: Base-Base interactions energy: -42.998 where: short stacking energy: -42.471 Base-Backbone interact. energy: -0.258 local terms energy: -93.868268 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -160.139946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.139946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.139946 (E_RNA) where: Base-Base interactions energy: -68.829 where: short stacking energy: -56.177 Base-Backbone interact. energy: -0.081 local terms energy: -91.229657 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -4.539 Dist. restrs. and SS energy: 0.000 (S_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: 217 Temperature: 0.900000 Total energy: -561.418028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.418028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.418028 (E_RNA) where: Base-Base interactions energy: -391.970 where: short stacking energy: -156.054 Base-Backbone interact. energy: -0.001 local terms energy: -169.446980 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -49.174 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: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -552.157816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.157816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.157816 (E_RNA) where: Base-Base interactions energy: -393.298 where: short stacking energy: -154.775 Base-Backbone interact. energy: -0.000 local terms energy: -158.859083 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -50.417 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: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -538.022109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.022109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.022109 (E_RNA) where: Base-Base interactions energy: -390.129 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.004 local terms energy: -147.888788 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -510.757907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.757907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.757907 (E_RNA) where: Base-Base interactions energy: -368.376 where: short stacking energy: -141.550 Base-Backbone interact. energy: -0.183 local terms energy: -142.198511 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -41.118 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: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -515.957928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.957928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.957928 (E_RNA) where: Base-Base interactions energy: -377.295 where: short stacking energy: -145.329 Base-Backbone interact. energy: -0.028 local terms energy: -138.634787 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -44.122 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: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -517.314144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.314144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.314144 (E_RNA) where: Base-Base interactions energy: -372.823 where: short stacking energy: -141.723 Base-Backbone interact. energy: -0.114 local terms energy: -144.376967 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -516.599401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.599401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.599401 (E_RNA) where: Base-Base interactions energy: -379.948 where: short stacking energy: -146.379 Base-Backbone interact. energy: -0.001 local terms energy: -136.649989 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -46.234 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: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -491.208153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.208153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.208153 (E_RNA) where: Base-Base interactions energy: -352.938 where: short stacking energy: -128.488 Base-Backbone interact. energy: -0.178 local terms energy: -138.306021 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -127.409054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.409054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.409054 (E_RNA) where: Base-Base interactions energy: -53.381 where: short stacking energy: -47.890 Base-Backbone interact. energy: 0.500 local terms energy: -74.895752 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: 5.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -123.382367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.382367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.382367 (E_RNA) where: Base-Base interactions energy: -46.605 where: short stacking energy: -40.741 Base-Backbone interact. energy: 0.238 local terms energy: -78.680945 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: 3.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -553.317764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.317764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.317764 (E_RNA) where: Base-Base interactions energy: -384.510 where: short stacking energy: -148.147 Base-Backbone interact. energy: -0.001 local terms energy: -168.806417 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -45.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -544.103439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.103439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.103439 (E_RNA) where: Base-Base interactions energy: -386.441 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.480 local terms energy: -157.279078 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -539.764580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.764580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.764580 (E_RNA) where: Base-Base interactions energy: -390.098 where: short stacking energy: -154.910 Base-Backbone interact. energy: -0.042 local terms energy: -149.624641 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -48.403 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: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -532.033731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.033731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.033731 (E_RNA) where: Base-Base interactions energy: -380.502 where: short stacking energy: -148.648 Base-Backbone interact. energy: -0.225 local terms energy: -151.306519 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -46.692 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: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -524.916433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.916433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.916433 (E_RNA) where: Base-Base interactions energy: -376.906 where: short stacking energy: -147.262 Base-Backbone interact. energy: -0.805 local terms energy: -147.313285 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -506.644373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.644373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.644373 (E_RNA) where: Base-Base interactions energy: -354.414 where: short stacking energy: -136.234 Base-Backbone interact. energy: -0.100 local terms energy: -153.158271 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -43.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -503.819572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.819572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.819572 (E_RNA) where: Base-Base interactions energy: -348.204 where: short stacking energy: -133.911 Base-Backbone interact. energy: -0.001 local terms energy: -156.916617 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -448.101793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.101793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.101793 (E_RNA) where: Base-Base interactions energy: -310.760 where: short stacking energy: -120.540 Base-Backbone interact. energy: -0.281 local terms energy: -137.060508 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -134.680153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.680153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.680153 (E_RNA) where: Base-Base interactions energy: -42.517 where: short stacking energy: -35.947 Base-Backbone interact. energy: 0.622 local terms energy: -93.462841 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -4.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -115.998340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.998340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.998340 (E_RNA) where: Base-Base interactions energy: -33.607 where: short stacking energy: -27.241 Base-Backbone interact. energy: -0.783 local terms energy: -81.608728 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: 0.394 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: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -557.464634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.464634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.464634 (E_RNA) where: Base-Base interactions energy: -395.217 where: short stacking energy: -156.135 Base-Backbone interact. energy: -0.001 local terms energy: -162.246220 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -46.699 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: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -543.744805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.744805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.744805 (E_RNA) where: Base-Base interactions energy: -391.353 where: short stacking energy: -156.075 Base-Backbone interact. energy: -0.011 local terms energy: -152.379954 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -541.114388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.114388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.114388 (E_RNA) where: Base-Base interactions energy: -382.650 where: short stacking energy: -152.484 Base-Backbone interact. energy: -0.009 local terms energy: -158.455845 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -525.783586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.783586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.783586 (E_RNA) where: Base-Base interactions energy: -368.173 where: short stacking energy: -146.013 Base-Backbone interact. energy: -0.019 local terms energy: -157.590893 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -515.477314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.477314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.477314 (E_RNA) where: Base-Base interactions energy: -381.975 where: short stacking energy: -142.547 Base-Backbone interact. energy: 0.128 local terms energy: -133.792676 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -513.595067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.595067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.595067 (E_RNA) where: Base-Base interactions energy: -376.625 where: short stacking energy: -144.818 Base-Backbone interact. energy: -0.047 local terms energy: -136.923487 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -46.030 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: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -495.022116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.022116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.022116 (E_RNA) where: Base-Base interactions energy: -359.184 where: short stacking energy: -134.352 Base-Backbone interact. energy: -0.007 local terms energy: -137.772473 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.942 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -479.130991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.130991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.130991 (E_RNA) where: Base-Base interactions energy: -342.407 where: short stacking energy: -131.209 Base-Backbone interact. energy: 2.275 local terms energy: -138.999097 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -36.856 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: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -149.353365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.353365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.353365 (E_RNA) where: Base-Base interactions energy: -59.524 where: short stacking energy: -36.099 Base-Backbone interact. energy: -0.898 local terms energy: -90.617503 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: 2.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -134.027387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.027387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.027387 (E_RNA) where: Base-Base interactions energy: -52.420 where: short stacking energy: -34.550 Base-Backbone interact. energy: -0.262 local terms energy: -81.345578 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -2.210 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: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -564.581593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.581593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.581593 (E_RNA) where: Base-Base interactions energy: -399.701 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.003 local terms energy: -164.877984 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -553.840693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.840693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.840693 (E_RNA) where: Base-Base interactions energy: -399.714 where: short stacking energy: -161.453 Base-Backbone interact. energy: -0.001 local terms energy: -154.126456 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -553.401721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.401721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.401721 (E_RNA) where: Base-Base interactions energy: -395.801 where: short stacking energy: -158.595 Base-Backbone interact. energy: -0.263 local terms energy: -157.338329 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -533.624942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.624942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.624942 (E_RNA) where: Base-Base interactions energy: -383.463 where: short stacking energy: -144.491 Base-Backbone interact. energy: -0.118 local terms energy: -150.817142 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -527.069819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.069819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.069819 (E_RNA) where: Base-Base interactions energy: -381.847 where: short stacking energy: -147.089 Base-Backbone interact. energy: -0.039 local terms energy: -145.183391 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -42.174 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: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -508.490261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.490261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.490261 (E_RNA) where: Base-Base interactions energy: -367.822 where: short stacking energy: -142.849 Base-Backbone interact. energy: -0.771 local terms energy: -142.250801 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.353 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -497.647185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.647185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.647185 (E_RNA) where: Base-Base interactions energy: -365.368 where: short stacking energy: -133.831 Base-Backbone interact. energy: -0.558 local terms energy: -132.796430 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -491.917586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.917586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.917586 (E_RNA) where: Base-Base interactions energy: -346.095 where: short stacking energy: -133.430 Base-Backbone interact. energy: 0.014 local terms energy: -145.836866 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -131.946865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.946865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.946865 (E_RNA) where: Base-Base interactions energy: -33.635 where: short stacking energy: -30.896 Base-Backbone interact. energy: -0.323 local terms energy: -97.989042 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -2.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -120.849794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.849794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.849794 (E_RNA) where: Base-Base interactions energy: -40.808 where: short stacking energy: -32.350 Base-Backbone interact. energy: 2.080 local terms energy: -83.387623 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: 4.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -557.007343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.007343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.007343 (E_RNA) where: Base-Base interactions energy: -393.444 where: short stacking energy: -152.078 Base-Backbone interact. energy: -0.012 local terms energy: -163.550786 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -548.147326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.147326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.147326 (E_RNA) where: Base-Base interactions energy: -386.134 where: short stacking energy: -149.312 Base-Backbone interact. energy: -0.564 local terms energy: -161.450025 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -547.504244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.504244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.504244 (E_RNA) where: Base-Base interactions energy: -391.909 where: short stacking energy: -155.178 Base-Backbone interact. energy: -0.000 local terms energy: -155.594951 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -46.038 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: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -529.684985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.684985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.684985 (E_RNA) where: Base-Base interactions energy: -381.372 where: short stacking energy: -147.402 Base-Backbone interact. energy: -0.015 local terms energy: -149.244752 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -523.519711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.519711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.519711 (E_RNA) where: Base-Base interactions energy: -375.810 where: short stacking energy: -141.991 Base-Backbone interact. energy: -0.048 local terms energy: -147.661920 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -46.736 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: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -519.691269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.691269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.691269 (E_RNA) where: Base-Base interactions energy: -370.229 where: short stacking energy: -145.191 Base-Backbone interact. energy: -0.001 local terms energy: -149.461706 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -45.602 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: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -473.596125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.596125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.596125 (E_RNA) where: Base-Base interactions energy: -351.266 where: short stacking energy: -135.645 Base-Backbone interact. energy: -0.387 local terms energy: -121.943895 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -493.681240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.681240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.681240 (E_RNA) where: Base-Base interactions energy: -353.011 where: short stacking energy: -131.155 Base-Backbone interact. energy: -0.008 local terms energy: -140.662514 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -46.910 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: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -125.157564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.157564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.157564 (E_RNA) where: Base-Base interactions energy: -40.434 where: short stacking energy: -29.221 Base-Backbone interact. energy: -0.285 local terms energy: -84.437904 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: 1.418 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: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -116.062458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.062458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.062458 (E_RNA) where: Base-Base interactions energy: -42.989 where: short stacking energy: -37.343 Base-Backbone interact. energy: -0.503 local terms energy: -72.571262 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: 0.183 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: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -556.796828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.796828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.796828 (E_RNA) where: Base-Base interactions energy: -391.789 where: short stacking energy: -150.855 Base-Backbone interact. energy: -0.003 local terms energy: -165.004949 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -45.642 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: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -548.771065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.771065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.771065 (E_RNA) where: Base-Base interactions energy: -389.690 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.001 local terms energy: -159.080498 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -50.499 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: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -544.704753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.704753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.704753 (E_RNA) where: Base-Base interactions energy: -389.193 where: short stacking energy: -154.412 Base-Backbone interact. energy: -0.003 local terms energy: -155.508817 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -48.481 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: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -554.616115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.616115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.616115 (E_RNA) where: Base-Base interactions energy: -390.477 where: short stacking energy: -163.112 Base-Backbone interact. energy: 0.190 local terms energy: -164.933975 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -528.689566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.689566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.689566 (E_RNA) where: Base-Base interactions energy: -373.407 where: short stacking energy: -144.520 Base-Backbone interact. energy: -0.000 local terms energy: -155.282623 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -48.149 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: 222 Temperature: 1.150000 Total energy: -521.888717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.888717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.888717 (E_RNA) where: Base-Base interactions energy: -369.105 where: short stacking energy: -141.258 Base-Backbone interact. energy: -0.021 local terms energy: -152.762006 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -45.727 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: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -514.051004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.051004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.051004 (E_RNA) where: Base-Base interactions energy: -372.066 where: short stacking energy: -135.155 Base-Backbone interact. energy: -0.132 local terms energy: -141.853263 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -42.877 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: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -485.425976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.425976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.425976 (E_RNA) where: Base-Base interactions energy: -353.057 where: short stacking energy: -140.430 Base-Backbone interact. energy: -0.042 local terms energy: -132.472170 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -161.505142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.505142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.505142 (E_RNA) where: Base-Base interactions energy: -57.058 where: short stacking energy: -41.956 Base-Backbone interact. energy: -2.074 local terms energy: -102.373518 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -9.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -136.155144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.155144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.155144 (E_RNA) where: Base-Base interactions energy: -52.343 where: short stacking energy: -29.505 Base-Backbone interact. energy: -0.178 local terms energy: -83.634315 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -3.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -554.335923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.335923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.335923 (E_RNA) where: Base-Base interactions energy: -395.933 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.012 local terms energy: -158.391011 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -49.784 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: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -546.312930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.312930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.312930 (E_RNA) where: Base-Base interactions energy: -394.143 where: short stacking energy: -156.973 Base-Backbone interact. energy: -0.415 local terms energy: -151.755378 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -48.973 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: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -541.389593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.389593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.389593 (E_RNA) where: Base-Base interactions energy: -380.195 where: short stacking energy: -144.001 Base-Backbone interact. energy: -0.001 local terms energy: -161.193473 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -49.072 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: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -523.843545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.843545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.843545 (E_RNA) where: Base-Base interactions energy: -380.452 where: short stacking energy: -145.991 Base-Backbone interact. energy: 0.103 local terms energy: -143.494418 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -46.636 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: 223 Temperature: 1.100000 Total energy: -527.808270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.808270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.808270 (E_RNA) where: Base-Base interactions energy: -382.134 where: short stacking energy: -147.281 Base-Backbone interact. energy: -0.001 local terms energy: -145.904121 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -505.965491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.965491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.965491 (E_RNA) where: Base-Base interactions energy: -373.067 where: short stacking energy: -140.688 Base-Backbone interact. energy: -0.298 local terms energy: -132.600505 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -39.930 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: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -501.279402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.279402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.279402 (E_RNA) where: Base-Base interactions energy: -352.386 where: short stacking energy: -139.596 Base-Backbone interact. energy: -0.007 local terms energy: -148.886119 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -43.685 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: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -473.768244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.768244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.768244 (E_RNA) where: Base-Base interactions energy: -354.009 where: short stacking energy: -129.046 Base-Backbone interact. energy: -0.486 local terms energy: -119.273881 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -40.145 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: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -132.694575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.694575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.694575 (E_RNA) where: Base-Base interactions energy: -55.301 where: short stacking energy: -31.468 Base-Backbone interact. energy: 5.615 local terms energy: -83.008688 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: 4.803 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: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -123.522742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.522742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.522742 (E_RNA) where: Base-Base interactions energy: -38.439 where: short stacking energy: -36.282 Base-Backbone interact. energy: -0.261 local terms energy: -84.823266 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: 4.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -553.780103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.780103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.780103 (E_RNA) where: Base-Base interactions energy: -387.172 where: short stacking energy: -156.015 Base-Backbone interact. energy: -0.001 local terms energy: -166.607791 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -46.811 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: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -552.941869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.941869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.941869 (E_RNA) where: Base-Base interactions energy: -387.023 where: short stacking energy: -155.026 Base-Backbone interact. energy: 0.546 local terms energy: -166.464606 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -49.678 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: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -549.867247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.867247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.867247 (E_RNA) where: Base-Base interactions energy: -387.421 where: short stacking energy: -154.923 Base-Backbone interact. energy: 0.325 local terms energy: -162.770687 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -51.020 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: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -533.463700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.463700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.463700 (E_RNA) where: Base-Base interactions energy: -376.322 where: short stacking energy: -152.809 Base-Backbone interact. energy: -1.001 local terms energy: -156.141070 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -522.909154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.909154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.909154 (E_RNA) where: Base-Base interactions energy: -374.226 where: short stacking energy: -149.501 Base-Backbone interact. energy: -0.368 local terms energy: -148.314954 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -47.541 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: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -509.387918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.387918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.387918 (E_RNA) where: Base-Base interactions energy: -372.088 where: short stacking energy: -144.836 Base-Backbone interact. energy: -0.006 local terms energy: -137.294799 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -44.752 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: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -513.789257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.789257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.789257 (E_RNA) where: Base-Base interactions energy: -365.008 where: short stacking energy: -143.700 Base-Backbone interact. energy: -0.001 local terms energy: -148.780811 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -45.998 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: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -467.553200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.553200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.553200 (E_RNA) where: Base-Base interactions energy: -344.750 where: short stacking energy: -126.720 Base-Backbone interact. energy: -0.090 local terms energy: -122.714145 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -136.597111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.597111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.597111 (E_RNA) where: Base-Base interactions energy: -41.635 where: short stacking energy: -31.693 Base-Backbone interact. energy: 2.101 local terms energy: -97.063278 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -2.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -128.510986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.510986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.510986 (E_RNA) where: Base-Base interactions energy: -44.841 where: short stacking energy: -36.753 Base-Backbone interact. energy: -0.726 local terms energy: -83.650656 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: 2.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -568.297691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.297691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.297691 (E_RNA) where: Base-Base interactions energy: -395.981 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.004 local terms energy: -172.313068 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -52.033 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: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -543.663280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.663280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.663280 (E_RNA) where: Base-Base interactions energy: -384.839 where: short stacking energy: -151.207 Base-Backbone interact. energy: 2.018 local terms energy: -160.842462 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -45.038 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: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -540.334052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.334052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.334052 (E_RNA) where: Base-Base interactions energy: -383.262 where: short stacking energy: -154.367 Base-Backbone interact. energy: -0.002 local terms energy: -160.275577 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -534.834669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.834669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.834669 (E_RNA) where: Base-Base interactions energy: -386.852 where: short stacking energy: -153.793 Base-Backbone interact. energy: -0.318 local terms energy: -147.665331 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -47.541 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: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -512.391540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.391540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.391540 (E_RNA) where: Base-Base interactions energy: -370.349 where: short stacking energy: -139.025 Base-Backbone interact. energy: 0.086 local terms energy: -142.128379 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -45.197 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: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -498.304910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.304910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.304910 (E_RNA) where: Base-Base interactions energy: -358.322 where: short stacking energy: -135.575 Base-Backbone interact. energy: -0.002 local terms energy: -141.033475 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -506.663593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.663593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.663593 (E_RNA) where: Base-Base interactions energy: -369.353 where: short stacking energy: -141.780 Base-Backbone interact. energy: -0.079 local terms energy: -137.231524 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -473.474137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.474137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.474137 (E_RNA) where: Base-Base interactions energy: -345.725 where: short stacking energy: -131.248 Base-Backbone interact. energy: 0.019 local terms energy: -127.767653 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -38.308 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: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -133.754373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.754373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.754373 (E_RNA) where: Base-Base interactions energy: -54.645 where: short stacking energy: -39.662 Base-Backbone interact. energy: -0.423 local terms energy: -78.710130 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: 5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -133.646367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.646367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.646367 (E_RNA) where: Base-Base interactions energy: -55.713 where: short stacking energy: -38.454 Base-Backbone interact. energy: -0.371 local terms energy: -77.561886 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: 2.529 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: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -559.329282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.329282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.329282 (E_RNA) where: Base-Base interactions energy: -402.267 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.003 local terms energy: -157.058974 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -45.238 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: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -548.977567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.977567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.977567 (E_RNA) where: Base-Base interactions energy: -386.477 where: short stacking energy: -154.596 Base-Backbone interact. energy: -0.048 local terms energy: -162.452695 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -47.905 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: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -550.784504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.784504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.784504 (E_RNA) where: Base-Base interactions energy: -391.557 where: short stacking energy: -158.026 Base-Backbone interact. energy: -0.042 local terms energy: -159.197934 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -530.755707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.755707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.755707 (E_RNA) where: Base-Base interactions energy: -382.051 where: short stacking energy: -148.759 Base-Backbone interact. energy: -0.734 local terms energy: -147.970521 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -517.228079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.228079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.228079 (E_RNA) where: Base-Base interactions energy: -374.736 where: short stacking energy: -150.465 Base-Backbone interact. energy: -0.005 local terms energy: -142.486123 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -48.048 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: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -509.501570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.501570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.501570 (E_RNA) where: Base-Base interactions energy: -361.641 where: short stacking energy: -135.340 Base-Backbone interact. energy: -0.200 local terms energy: -147.660895 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -43.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -501.417020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.417020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.417020 (E_RNA) where: Base-Base interactions energy: -355.081 where: short stacking energy: -141.895 Base-Backbone interact. energy: -0.143 local terms energy: -146.192424 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -43.025 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: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -490.100995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.100995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.100995 (E_RNA) where: Base-Base interactions energy: -358.589 where: short stacking energy: -136.829 Base-Backbone interact. energy: -0.673 local terms energy: -130.839816 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -41.145 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: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -139.374617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.374617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.374617 (E_RNA) where: Base-Base interactions energy: -56.433 where: short stacking energy: -38.122 Base-Backbone interact. energy: -0.233 local terms energy: -84.094333 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: 2.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -126.915953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.915953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.915953 (E_RNA) where: Base-Base interactions energy: -36.471 where: short stacking energy: -26.324 Base-Backbone interact. energy: -0.545 local terms energy: -89.899670 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -8.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -559.198315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.198315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.198315 (E_RNA) where: Base-Base interactions energy: -400.123 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.001 local terms energy: -159.074289 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -46.614 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: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -548.355290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.355290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.355290 (E_RNA) where: Base-Base interactions energy: -390.314 where: short stacking energy: -153.495 Base-Backbone interact. energy: -0.001 local terms energy: -158.040131 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -544.034458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.034458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.034458 (E_RNA) where: Base-Base interactions energy: -395.492 where: short stacking energy: -156.703 Base-Backbone interact. energy: -0.032 local terms energy: -150.480647 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -525.529070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.529070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.529070 (E_RNA) where: Base-Base interactions energy: -369.317 where: short stacking energy: -138.565 Base-Backbone interact. energy: -0.992 local terms energy: -155.927887 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -525.574558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.574558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.574558 (E_RNA) where: Base-Base interactions energy: -368.919 where: short stacking energy: -146.348 Base-Backbone interact. energy: -0.022 local terms energy: -156.633417 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -515.112226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.112226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.112226 (E_RNA) where: Base-Base interactions energy: -370.733 where: short stacking energy: -141.731 Base-Backbone interact. energy: -0.270 local terms energy: -144.109497 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -508.696910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.696910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.696910 (E_RNA) where: Base-Base interactions energy: -357.061 where: short stacking energy: -145.546 Base-Backbone interact. energy: -0.254 local terms energy: -151.381759 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -44.926 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: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -480.180937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.180937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.180937 (E_RNA) where: Base-Base interactions energy: -347.728 where: short stacking energy: -136.196 Base-Backbone interact. energy: -0.160 local terms energy: -132.292813 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -141.160634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.160634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.160634 (E_RNA) where: Base-Base interactions energy: -54.249 where: short stacking energy: -46.767 Base-Backbone interact. energy: -0.596 local terms energy: -86.315231 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -4.528 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: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -127.946014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.946014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.946014 (E_RNA) where: Base-Base interactions energy: -51.405 where: short stacking energy: -40.776 Base-Backbone interact. energy: 1.928 local terms energy: -78.469056 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -1.137 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: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -556.104680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.104680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.104680 (E_RNA) where: Base-Base interactions energy: -398.574 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.007 local terms energy: -157.523987 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -50.250 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: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -547.301776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.301776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.301776 (E_RNA) where: Base-Base interactions energy: -387.845 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.001 local terms energy: -159.989832 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -537.956550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.956550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.956550 (E_RNA) where: Base-Base interactions energy: -390.739 where: short stacking energy: -150.039 Base-Backbone interact. energy: -0.065 local terms energy: -148.402171 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -531.542689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.542689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.542689 (E_RNA) where: Base-Base interactions energy: -373.942 where: short stacking energy: -145.253 Base-Backbone interact. energy: -0.013 local terms energy: -160.146009 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.558 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -517.463025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.463025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.463025 (E_RNA) where: Base-Base interactions energy: -363.524 where: short stacking energy: -143.395 Base-Backbone interact. energy: -0.177 local terms energy: -153.761843 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -43.477 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: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -516.974351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.974351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.974351 (E_RNA) where: Base-Base interactions energy: -362.351 where: short stacking energy: -149.015 Base-Backbone interact. energy: 1.624 local terms energy: -156.247611 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -44.657 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: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -500.461321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.461321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.461321 (E_RNA) where: Base-Base interactions energy: -364.464 where: short stacking energy: -147.634 Base-Backbone interact. energy: -0.017 local terms energy: -136.437394 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -484.956759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.956759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.956759 (E_RNA) where: Base-Base interactions energy: -340.272 where: short stacking energy: -125.786 Base-Backbone interact. energy: -0.018 local terms energy: -144.667059 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -40.462 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: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -131.695070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.695070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.695070 (E_RNA) where: Base-Base interactions energy: -54.504 where: short stacking energy: -37.825 Base-Backbone interact. energy: 0.274 local terms energy: -78.335845 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: 4.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -136.976002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.976002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.976002 (E_RNA) where: Base-Base interactions energy: -64.794 where: short stacking energy: -44.884 Base-Backbone interact. energy: -0.314 local terms energy: -71.924067 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: 4.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -548.086708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.086708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.086708 (E_RNA) where: Base-Base interactions energy: -390.951 where: short stacking energy: -153.084 Base-Backbone interact. energy: -0.000 local terms energy: -157.135267 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -550.660619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.660619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.660619 (E_RNA) where: Base-Base interactions energy: -395.940 where: short stacking energy: -154.629 Base-Backbone interact. energy: -0.413 local terms energy: -154.307222 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -546.622305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.622305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.622305 (E_RNA) where: Base-Base interactions energy: -392.842 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.001 local terms energy: -154.037604 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -536.043471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.043471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.043471 (E_RNA) where: Base-Base interactions energy: -376.345 where: short stacking energy: -149.286 Base-Backbone interact. energy: -0.054 local terms energy: -159.898122 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -517.392469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.392469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.392469 (E_RNA) where: Base-Base interactions energy: -369.457 where: short stacking energy: -139.172 Base-Backbone interact. energy: -0.105 local terms energy: -147.829755 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -44.721 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: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -508.660108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.660108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.660108 (E_RNA) where: Base-Base interactions energy: -360.811 where: short stacking energy: -137.733 Base-Backbone interact. energy: -0.755 local terms energy: -147.210415 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -490.757876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.757876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.757876 (E_RNA) where: Base-Base interactions energy: -349.670 where: short stacking energy: -134.566 Base-Backbone interact. energy: -0.008 local terms energy: -142.015804 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -498.704329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.704329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.704329 (E_RNA) where: Base-Base interactions energy: -355.037 where: short stacking energy: -137.190 Base-Backbone interact. energy: -0.252 local terms energy: -143.415170 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -44.915 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: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -142.458484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.458484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.458484 (E_RNA) where: Base-Base interactions energy: -53.112 where: short stacking energy: -35.739 Base-Backbone interact. energy: 0.132 local terms energy: -89.958376 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -19.771 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: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -134.245534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.245534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.245534 (E_RNA) where: Base-Base interactions energy: -41.281 where: short stacking energy: -39.605 Base-Backbone interact. energy: 1.916 local terms energy: -94.880773 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: 4.852 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: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -556.539422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.539422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.539422 (E_RNA) where: Base-Base interactions energy: -392.768 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.001 local terms energy: -166.380009 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.609 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -552.689919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.689919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.689919 (E_RNA) where: Base-Base interactions energy: -385.765 where: short stacking energy: -149.550 Base-Backbone interact. energy: -0.010 local terms energy: -166.914761 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -49.664 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: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -530.195673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.195673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.195673 (E_RNA) where: Base-Base interactions energy: -380.557 where: short stacking energy: -148.779 Base-Backbone interact. energy: -0.253 local terms energy: -149.501578 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -519.744050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.744050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.744050 (E_RNA) where: Base-Base interactions energy: -376.529 where: short stacking energy: -146.643 Base-Backbone interact. energy: -0.183 local terms energy: -143.031823 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -518.352756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.352756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.352756 (E_RNA) where: Base-Base interactions energy: -372.774 where: short stacking energy: -141.538 Base-Backbone interact. energy: -0.256 local terms energy: -145.322410 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -515.043580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.043580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.043580 (E_RNA) where: Base-Base interactions energy: -372.547 where: short stacking energy: -147.560 Base-Backbone interact. energy: -0.123 local terms energy: -142.374167 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -496.902934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.902934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.902934 (E_RNA) where: Base-Base interactions energy: -356.137 where: short stacking energy: -141.104 Base-Backbone interact. energy: -0.088 local terms energy: -140.677291 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -46.725 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: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -504.686497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.686497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.686497 (E_RNA) where: Base-Base interactions energy: -366.186 where: short stacking energy: -139.166 Base-Backbone interact. energy: -0.006 local terms energy: -139.271966 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -136.277942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.277942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.277942 (E_RNA) where: Base-Base interactions energy: -54.588 where: short stacking energy: -28.568 Base-Backbone interact. energy: -0.340 local terms energy: -81.662259 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -4.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -128.258807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.258807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.258807 (E_RNA) where: Base-Base interactions energy: -42.419 where: short stacking energy: -29.741 Base-Backbone interact. energy: -0.242 local terms energy: -87.145669 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: 4.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -563.353416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.353416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.353416 (E_RNA) where: Base-Base interactions energy: -394.303 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.001 local terms energy: -169.709995 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -553.696507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.696507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.696507 (E_RNA) where: Base-Base interactions energy: -401.412 where: short stacking energy: -161.659 Base-Backbone interact. energy: -0.003 local terms energy: -152.281265 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -536.809302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.809302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.809302 (E_RNA) where: Base-Base interactions energy: -383.416 where: short stacking energy: -144.505 Base-Backbone interact. energy: 0.036 local terms energy: -153.429221 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -46.500 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: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -517.124373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.124373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.124373 (E_RNA) where: Base-Base interactions energy: -372.388 where: short stacking energy: -146.328 Base-Backbone interact. energy: -0.157 local terms energy: -145.937348 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -520.764717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.764717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.764717 (E_RNA) where: Base-Base interactions energy: -362.017 where: short stacking energy: -139.090 Base-Backbone interact. energy: -0.047 local terms energy: -158.701065 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -515.669920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.669920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.669920 (E_RNA) where: Base-Base interactions energy: -366.932 where: short stacking energy: -149.307 Base-Backbone interact. energy: -0.007 local terms energy: -149.768321 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -503.179001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.179001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.179001 (E_RNA) where: Base-Base interactions energy: -359.669 where: short stacking energy: -138.747 Base-Backbone interact. energy: -0.003 local terms energy: -143.506808 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -42.291 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: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -501.682249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.682249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.682249 (E_RNA) where: Base-Base interactions energy: -364.319 where: short stacking energy: -142.601 Base-Backbone interact. energy: -0.382 local terms energy: -136.981083 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -46.508 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: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -126.385204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.385204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.385204 (E_RNA) where: Base-Base interactions energy: -60.688 where: short stacking energy: -35.762 Base-Backbone interact. energy: -0.065 local terms energy: -65.632565 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: 4.074 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: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -127.568909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.568909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.568909 (E_RNA) where: Base-Base interactions energy: -49.301 where: short stacking energy: -30.488 Base-Backbone interact. energy: 1.732 local terms energy: -80.000138 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -2.020 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: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -562.915042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.915042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.915042 (E_RNA) where: Base-Base interactions energy: -390.562 where: short stacking energy: -153.380 Base-Backbone interact. energy: -0.046 local terms energy: -172.307357 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -47.920 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: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -544.039181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.039181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.039181 (E_RNA) where: Base-Base interactions energy: -385.598 where: short stacking energy: -152.048 Base-Backbone interact. energy: -0.000 local terms energy: -158.440469 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -46.265 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: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -537.244987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.244987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.244987 (E_RNA) where: Base-Base interactions energy: -389.700 where: short stacking energy: -153.272 Base-Backbone interact. energy: -0.016 local terms energy: -149.019806 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -507.894480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.894480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.894480 (E_RNA) where: Base-Base interactions energy: -375.994 where: short stacking energy: -140.699 Base-Backbone interact. energy: -0.126 local terms energy: -131.774419 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -43.200 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: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -534.251190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.251190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.251190 (E_RNA) where: Base-Base interactions energy: -380.100 where: short stacking energy: -153.800 Base-Backbone interact. energy: 0.438 local terms energy: -154.774216 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -533.057733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.057733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.057733 (E_RNA) where: Base-Base interactions energy: -382.740 where: short stacking energy: -141.836 Base-Backbone interact. energy: -0.042 local terms energy: -150.564197 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -501.257666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.257666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.257666 (E_RNA) where: Base-Base interactions energy: -357.820 where: short stacking energy: -133.804 Base-Backbone interact. energy: -0.001 local terms energy: -144.022509 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -506.437511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.437511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.437511 (E_RNA) where: Base-Base interactions energy: -373.709 where: short stacking energy: -141.262 Base-Backbone interact. energy: -0.008 local terms energy: -132.720298 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -44.136 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: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -130.569595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.569595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.569595 (E_RNA) where: Base-Base interactions energy: -55.168 where: short stacking energy: -44.128 Base-Backbone interact. energy: -0.396 local terms energy: -75.005551 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -5.072 tors. eta vs tors. theta energy: -3.624 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: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -135.893200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.893200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.893200 (E_RNA) where: Base-Base interactions energy: -53.277 where: short stacking energy: -30.326 Base-Backbone interact. energy: 3.283 local terms energy: -85.899121 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -2.697 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: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -559.298039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.298039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.298039 (E_RNA) where: Base-Base interactions energy: -397.182 where: short stacking energy: -154.209 Base-Backbone interact. energy: -0.001 local terms energy: -162.114990 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -51.015 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: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -556.819616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.819616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.819616 (E_RNA) where: Base-Base interactions energy: -398.121 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.575 local terms energy: -158.944865 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -544.095765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.095765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.095765 (E_RNA) where: Base-Base interactions energy: -386.719 where: short stacking energy: -151.426 Base-Backbone interact. energy: -0.001 local terms energy: -157.375334 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -527.602595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.602595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.602595 (E_RNA) where: Base-Base interactions energy: -378.121 where: short stacking energy: -148.838 Base-Backbone interact. energy: -0.018 local terms energy: -150.297886 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -502.053517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.053517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.053517 (E_RNA) where: Base-Base interactions energy: -357.520 where: short stacking energy: -145.651 Base-Backbone interact. energy: -0.059 local terms energy: -145.364036 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -514.895384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.895384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.895384 (E_RNA) where: Base-Base interactions energy: -365.100 where: short stacking energy: -144.206 Base-Backbone interact. energy: -0.003 local terms energy: -149.792811 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -45.432 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: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -513.122148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.122148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.122148 (E_RNA) where: Base-Base interactions energy: -367.553 where: short stacking energy: -144.418 Base-Backbone interact. energy: -0.011 local terms energy: -146.874258 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -509.076116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.076116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.076116 (E_RNA) where: Base-Base interactions energy: -367.327 where: short stacking energy: -140.071 Base-Backbone interact. energy: -0.041 local terms energy: -141.870268 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -138.742221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.742221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.742221 (E_RNA) where: Base-Base interactions energy: -54.813 where: short stacking energy: -30.819 Base-Backbone interact. energy: 0.334 local terms energy: -85.630954 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: 2.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -134.297322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.297322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.297322 (E_RNA) where: Base-Base interactions energy: -47.806 where: short stacking energy: -36.003 Base-Backbone interact. energy: 0.478 local terms energy: -86.968998 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: 0.146 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: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -554.999317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.999317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.999317 (E_RNA) where: Base-Base interactions energy: -392.789 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.033 local terms energy: -162.177378 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -554.774302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.774302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.774302 (E_RNA) where: Base-Base interactions energy: -391.421 where: short stacking energy: -153.788 Base-Backbone interact. energy: -0.049 local terms energy: -163.305045 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -50.628 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: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -528.448930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.448930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.448930 (E_RNA) where: Base-Base interactions energy: -377.425 where: short stacking energy: -144.606 Base-Backbone interact. energy: -0.000 local terms energy: -151.166496 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -543.615962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.615962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.615962 (E_RNA) where: Base-Base interactions energy: -380.611 where: short stacking energy: -145.481 Base-Backbone interact. energy: -0.004 local terms energy: -163.001388 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -48.002 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: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -532.006940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.006940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.006940 (E_RNA) where: Base-Base interactions energy: -392.404 where: short stacking energy: -153.817 Base-Backbone interact. energy: -0.002 local terms energy: -140.986015 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -495.653945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.653945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.653945 (E_RNA) where: Base-Base interactions energy: -357.172 where: short stacking energy: -131.994 Base-Backbone interact. energy: -0.098 local terms energy: -138.383512 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -41.069 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: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -516.514006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.514006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.514006 (E_RNA) where: Base-Base interactions energy: -376.853 where: short stacking energy: -145.852 Base-Backbone interact. energy: -0.037 local terms energy: -139.623332 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -44.270 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: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -488.866048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.866048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.866048 (E_RNA) where: Base-Base interactions energy: -356.194 where: short stacking energy: -137.417 Base-Backbone interact. energy: -0.006 local terms energy: -133.876117 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -135.407975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.407975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.407975 (E_RNA) where: Base-Base interactions energy: -51.936 where: short stacking energy: -38.387 Base-Backbone interact. energy: -0.181 local terms energy: -83.290612 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -7.140 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: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -139.411631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.411631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.411631 (E_RNA) where: Base-Base interactions energy: -52.631 where: short stacking energy: -41.473 Base-Backbone interact. energy: -0.225 local terms energy: -86.555891 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -0.020 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: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -557.312506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.312506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.312506 (E_RNA) where: Base-Base interactions energy: -387.959 where: short stacking energy: -152.624 Base-Backbone interact. energy: -0.002 local terms energy: -170.630729 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -560.834612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.834612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.834612 (E_RNA) where: Base-Base interactions energy: -394.899 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.001 local terms energy: -165.934193 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -50.516 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: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -538.961543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.961543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.961543 (E_RNA) where: Base-Base interactions energy: -385.984 where: short stacking energy: -147.676 Base-Backbone interact. energy: -0.001 local terms energy: -152.976625 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -44.462 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: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -533.004037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.004037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.004037 (E_RNA) where: Base-Base interactions energy: -379.697 where: short stacking energy: -153.730 Base-Backbone interact. energy: -0.123 local terms energy: -153.184022 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -49.720 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: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -500.068932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.068932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.068932 (E_RNA) where: Base-Base interactions energy: -355.101 where: short stacking energy: -132.937 Base-Backbone interact. energy: -0.001 local terms energy: -144.966651 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -41.430 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: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -522.368633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.368633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.368633 (E_RNA) where: Base-Base interactions energy: -363.765 where: short stacking energy: -142.630 Base-Backbone interact. energy: -0.604 local terms energy: -158.000210 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -465.846432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.846432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.846432 (E_RNA) where: Base-Base interactions energy: -338.081 where: short stacking energy: -133.060 Base-Backbone interact. energy: 0.262 local terms energy: -128.027703 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -481.703694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.703694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.703694 (E_RNA) where: Base-Base interactions energy: -342.401 where: short stacking energy: -131.954 Base-Backbone interact. energy: -0.246 local terms energy: -139.057013 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -45.257 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: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -129.504987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.504987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.504987 (E_RNA) where: Base-Base interactions energy: -49.142 where: short stacking energy: -41.401 Base-Backbone interact. energy: 1.052 local terms energy: -82.172571 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: 0.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -132.333871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.333871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.333871 (E_RNA) where: Base-Base interactions energy: -65.620 where: short stacking energy: -28.092 Base-Backbone interact. energy: 4.272 local terms energy: -70.985605 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: 9.435 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: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -560.312966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.312966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.312966 (E_RNA) where: Base-Base interactions energy: -400.805 where: short stacking energy: -153.774 Base-Backbone interact. energy: -0.006 local terms energy: -159.501879 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -50.079 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: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -554.921943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.921943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.921943 (E_RNA) where: Base-Base interactions energy: -400.191 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.412 local terms energy: -154.319082 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -49.519 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: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -541.821774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.821774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.821774 (E_RNA) where: Base-Base interactions energy: -382.530 where: short stacking energy: -151.637 Base-Backbone interact. energy: -0.119 local terms energy: -159.172462 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -46.667 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: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -534.043348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.043348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.043348 (E_RNA) where: Base-Base interactions energy: -383.449 where: short stacking energy: -146.352 Base-Backbone interact. energy: -0.002 local terms energy: -150.591541 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -46.839 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: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -515.169325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.169325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.169325 (E_RNA) where: Base-Base interactions energy: -366.199 where: short stacking energy: -147.447 Base-Backbone interact. energy: -0.028 local terms energy: -148.942595 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -47.311 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: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -507.762216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.762216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.762216 (E_RNA) where: Base-Base interactions energy: -354.604 where: short stacking energy: -138.807 Base-Backbone interact. energy: -0.009 local terms energy: -153.149573 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -43.917 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: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -496.853316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.853316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.853316 (E_RNA) where: Base-Base interactions energy: -360.196 where: short stacking energy: -135.391 Base-Backbone interact. energy: 0.395 local terms energy: -137.154274 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -482.088518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.088518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.088518 (E_RNA) where: Base-Base interactions energy: -356.865 where: short stacking energy: -141.355 Base-Backbone interact. energy: 0.070 local terms energy: -125.754417 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -139.357140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.357140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.357140 (E_RNA) where: Base-Base interactions energy: -56.463 where: short stacking energy: -41.067 Base-Backbone interact. energy: -2.237 local terms energy: -80.656788 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -2.146 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: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -128.576684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.576684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.576684 (E_RNA) where: Base-Base interactions energy: -46.050 where: short stacking energy: -42.109 Base-Backbone interact. energy: -0.168 local terms energy: -82.358668 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: 0.608 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: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -554.027791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.027791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.027791 (E_RNA) where: Base-Base interactions energy: -394.756 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.089 local terms energy: -159.557791 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -552.137549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.137549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.137549 (E_RNA) where: Base-Base interactions energy: -389.825 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.073 local terms energy: -162.803191 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -526.414337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.414337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.414337 (E_RNA) where: Base-Base interactions energy: -374.295 where: short stacking energy: -145.912 Base-Backbone interact. energy: -0.072 local terms energy: -152.046556 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -534.257317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.257317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.257317 (E_RNA) where: Base-Base interactions energy: -379.213 where: short stacking energy: -149.150 Base-Backbone interact. energy: -0.221 local terms energy: -154.823508 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -527.640634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.640634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.640634 (E_RNA) where: Base-Base interactions energy: -373.860 where: short stacking energy: -142.786 Base-Backbone interact. energy: -0.032 local terms energy: -153.942906 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -499.020438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.020438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.020438 (E_RNA) where: Base-Base interactions energy: -364.963 where: short stacking energy: -144.447 Base-Backbone interact. energy: -0.140 local terms energy: -133.917567 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -506.927988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.927988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.927988 (E_RNA) where: Base-Base interactions energy: -382.181 where: short stacking energy: -149.591 Base-Backbone interact. energy: -0.008 local terms energy: -124.738922 where: bonds (distance) C4'-P energy: -8.062 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -45.200 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: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -484.035865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.035865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.035865 (E_RNA) where: Base-Base interactions energy: -342.310 where: short stacking energy: -133.795 Base-Backbone interact. energy: 0.082 local terms energy: -141.808362 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -157.419594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.419594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.419594 (E_RNA) where: Base-Base interactions energy: -70.348 where: short stacking energy: -46.135 Base-Backbone interact. energy: -0.849 local terms energy: -86.221902 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -1.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -124.845198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.845198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.845198 (E_RNA) where: Base-Base interactions energy: -45.250 where: short stacking energy: -43.575 Base-Backbone interact. energy: -0.312 local terms energy: -79.283238 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -5.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -560.482789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.482789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.482789 (E_RNA) where: Base-Base interactions energy: -402.021 where: short stacking energy: -161.957 Base-Backbone interact. energy: -0.009 local terms energy: -158.452349 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -46.702 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: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -551.185029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.185029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.185029 (E_RNA) where: Base-Base interactions energy: -397.149 where: short stacking energy: -151.072 Base-Backbone interact. energy: -0.041 local terms energy: -153.994960 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.000 (S_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: 238 Temperature: 1.000000 Total energy: -538.700247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.700247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.700247 (E_RNA) where: Base-Base interactions energy: -385.904 where: short stacking energy: -157.111 Base-Backbone interact. energy: -0.001 local terms energy: -152.795460 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -533.530353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.530353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.530353 (E_RNA) where: Base-Base interactions energy: -383.441 where: short stacking energy: -151.833 Base-Backbone interact. energy: -0.176 local terms energy: -150.481448 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -510.558863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.558863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.558863 (E_RNA) where: Base-Base interactions energy: -356.031 where: short stacking energy: -137.977 Base-Backbone interact. energy: -0.107 local terms energy: -154.420472 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -42.319 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: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -509.496838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.496838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.496838 (E_RNA) where: Base-Base interactions energy: -357.975 where: short stacking energy: -141.998 Base-Backbone interact. energy: 0.604 local terms energy: -152.927102 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -502.224902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.224902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.224902 (E_RNA) where: Base-Base interactions energy: -355.503 where: short stacking energy: -135.732 Base-Backbone interact. energy: 0.136 local terms energy: -146.858327 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -45.245 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: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -502.188316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.188316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.188316 (E_RNA) where: Base-Base interactions energy: -358.532 where: short stacking energy: -144.609 Base-Backbone interact. energy: -0.011 local terms energy: -143.675913 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -164.151449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.151449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.151449 (E_RNA) where: Base-Base interactions energy: -70.509 where: short stacking energy: -54.759 Base-Backbone interact. energy: 0.709 local terms energy: -94.351881 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -1.178 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: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -148.138495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.138495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.138495 (E_RNA) where: Base-Base interactions energy: -71.723 where: short stacking energy: -36.200 Base-Backbone interact. energy: -0.026 local terms energy: -76.390328 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: 6.279 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: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -562.035763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.035763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.035763 (E_RNA) where: Base-Base interactions energy: -397.558 where: short stacking energy: -153.047 Base-Backbone interact. energy: -0.001 local terms energy: -164.476607 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -45.836 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: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -547.542254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.542254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.542254 (E_RNA) where: Base-Base interactions energy: -391.711 where: short stacking energy: -155.011 Base-Backbone interact. energy: -0.005 local terms energy: -155.826552 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -49.498 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: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -543.028067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.028067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.028067 (E_RNA) where: Base-Base interactions energy: -387.291 where: short stacking energy: -143.938 Base-Backbone interact. energy: -0.012 local terms energy: -156.037116 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -531.280084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.280084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.280084 (E_RNA) where: Base-Base interactions energy: -378.832 where: short stacking energy: -148.817 Base-Backbone interact. energy: -0.004 local terms energy: -152.444176 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -46.008 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: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -508.012617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.012617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.012617 (E_RNA) where: Base-Base interactions energy: -367.903 where: short stacking energy: -142.724 Base-Backbone interact. energy: -0.157 local terms energy: -139.952334 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -42.201 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: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -520.345913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.345913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.345913 (E_RNA) where: Base-Base interactions energy: -363.412 where: short stacking energy: -146.252 Base-Backbone interact. energy: -0.001 local terms energy: -156.933008 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -48.105 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: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -494.771331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.771331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.771331 (E_RNA) where: Base-Base interactions energy: -352.897 where: short stacking energy: -128.755 Base-Backbone interact. energy: 0.111 local terms energy: -141.985787 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -38.704 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: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -505.727168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.727168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.727168 (E_RNA) where: Base-Base interactions energy: -373.039 where: short stacking energy: -143.361 Base-Backbone interact. energy: -0.008 local terms energy: -132.680264 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -48.147 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: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -159.287325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.287325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.287325 (E_RNA) where: Base-Base interactions energy: -78.323 where: short stacking energy: -46.900 Base-Backbone interact. energy: -0.139 local terms energy: -80.825336 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: 3.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -123.519234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.519234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.519234 (E_RNA) where: Base-Base interactions energy: -43.048 where: short stacking energy: -28.561 Base-Backbone interact. energy: -1.981 local terms energy: -78.519271 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -0.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -554.778924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.778924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.778924 (E_RNA) where: Base-Base interactions energy: -399.136 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.001 local terms energy: -156.267149 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -567.831178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.831178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.831178 (E_RNA) where: Base-Base interactions energy: -403.441 where: short stacking energy: -160.727 Base-Backbone interact. energy: -0.001 local terms energy: -164.389176 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -47.586 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: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -539.180994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.180994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.180994 (E_RNA) where: Base-Base interactions energy: -384.370 where: short stacking energy: -149.586 Base-Backbone interact. energy: -0.002 local terms energy: -154.809291 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -49.765 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: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -525.599820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.599820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.599820 (E_RNA) where: Base-Base interactions energy: -377.293 where: short stacking energy: -152.348 Base-Backbone interact. energy: -0.001 local terms energy: -148.305835 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -45.107 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: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -523.795490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.795490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.795490 (E_RNA) where: Base-Base interactions energy: -377.961 where: short stacking energy: -156.208 Base-Backbone interact. energy: -0.009 local terms energy: -145.825061 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -514.493048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.493048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.493048 (E_RNA) where: Base-Base interactions energy: -369.720 where: short stacking energy: -140.923 Base-Backbone interact. energy: -0.147 local terms energy: -145.156310 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -514.455547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.455547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.455547 (E_RNA) where: Base-Base interactions energy: -375.219 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.010 local terms energy: -139.226071 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -46.129 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: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -497.403980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.403980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.403980 (E_RNA) where: Base-Base interactions energy: -368.078 where: short stacking energy: -138.554 Base-Backbone interact. energy: -0.048 local terms energy: -130.176862 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -147.618645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.618645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.618645 (E_RNA) where: Base-Base interactions energy: -59.552 where: short stacking energy: -47.716 Base-Backbone interact. energy: 2.018 local terms energy: -90.084569 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -121.381323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.381323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.381323 (E_RNA) where: Base-Base interactions energy: -53.941 where: short stacking energy: -48.061 Base-Backbone interact. energy: -0.045 local terms energy: -67.395182 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -7.001 tors. eta vs tors. theta energy: 0.011 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: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -551.329414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.329414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.329414 (E_RNA) where: Base-Base interactions energy: -392.176 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.009 local terms energy: -159.144824 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -553.040203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.040203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.040203 (E_RNA) where: Base-Base interactions energy: -398.079 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.004 local terms energy: -154.957477 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -49.698 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: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -536.114730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.114730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.114730 (E_RNA) where: Base-Base interactions energy: -382.145 where: short stacking energy: -147.177 Base-Backbone interact. energy: -0.002 local terms energy: -153.967754 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -50.076 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: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -541.331374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.331374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.331374 (E_RNA) where: Base-Base interactions energy: -391.081 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.008 local terms energy: -150.242768 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -47.570 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: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -530.498078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.498078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.498078 (E_RNA) where: Base-Base interactions energy: -379.509 where: short stacking energy: -150.235 Base-Backbone interact. energy: -0.139 local terms energy: -151.594805 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -517.859190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.859190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.859190 (E_RNA) where: Base-Base interactions energy: -360.871 where: short stacking energy: -138.543 Base-Backbone interact. energy: -0.266 local terms energy: -156.722080 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -509.360099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.360099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.360099 (E_RNA) where: Base-Base interactions energy: -362.540 where: short stacking energy: -141.259 Base-Backbone interact. energy: -0.102 local terms energy: -146.717640 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -478.374663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.374663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.374663 (E_RNA) where: Base-Base interactions energy: -354.483 where: short stacking energy: -132.585 Base-Backbone interact. energy: -0.283 local terms energy: -123.608717 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -10.581 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -150.544036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.544036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.544036 (E_RNA) where: Base-Base interactions energy: -53.525 where: short stacking energy: -48.682 Base-Backbone interact. energy: -0.419 local terms energy: -97.252770 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -6.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -139.969890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.969890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.969890 (E_RNA) where: Base-Base interactions energy: -48.761 where: short stacking energy: -44.848 Base-Backbone interact. energy: -0.645 local terms energy: -90.563511 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -8.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -558.084219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.084219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.084219 (E_RNA) where: Base-Base interactions energy: -394.464 where: short stacking energy: -163.333 Base-Backbone interact. energy: -0.003 local terms energy: -163.617786 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -49.982 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: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -562.664919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.664919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.664919 (E_RNA) where: Base-Base interactions energy: -396.354 where: short stacking energy: -161.034 Base-Backbone interact. energy: -0.002 local terms energy: -166.527789 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -551.205455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.205455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.205455 (E_RNA) where: Base-Base interactions energy: -392.510 where: short stacking energy: -152.536 Base-Backbone interact. energy: -0.440 local terms energy: -158.255085 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -51.943 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: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -527.386903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.386903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.386903 (E_RNA) where: Base-Base interactions energy: -382.027 where: short stacking energy: -146.828 Base-Backbone interact. energy: -0.443 local terms energy: -144.916859 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -45.507 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: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -525.946899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.946899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.946899 (E_RNA) where: Base-Base interactions energy: -376.127 where: short stacking energy: -145.682 Base-Backbone interact. energy: -0.001 local terms energy: -149.818586 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -517.804992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.804992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.804992 (E_RNA) where: Base-Base interactions energy: -370.773 where: short stacking energy: -145.309 Base-Backbone interact. energy: -0.043 local terms energy: -146.989351 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -47.286 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: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -505.696374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.696374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.696374 (E_RNA) where: Base-Base interactions energy: -368.167 where: short stacking energy: -136.735 Base-Backbone interact. energy: 0.500 local terms energy: -138.029248 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -497.672072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.672072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.672072 (E_RNA) where: Base-Base interactions energy: -350.795 where: short stacking energy: -132.628 Base-Backbone interact. energy: -0.002 local terms energy: -146.875158 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -43.143 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: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -128.874839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.874839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.874839 (E_RNA) where: Base-Base interactions energy: -53.539 where: short stacking energy: -41.785 Base-Backbone interact. energy: -1.054 local terms energy: -74.282076 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: 3.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -178.836037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.836037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.836037 (E_RNA) where: Base-Base interactions energy: -90.961 where: short stacking energy: -49.064 Base-Backbone interact. energy: 0.331 local terms energy: -88.206418 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -5.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -546.733936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.733936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.733936 (E_RNA) where: Base-Base interactions energy: -384.217 where: short stacking energy: -150.989 Base-Backbone interact. energy: -0.240 local terms energy: -162.276545 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -545.850272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.850272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.850272 (E_RNA) where: Base-Base interactions energy: -390.042 where: short stacking energy: -156.850 Base-Backbone interact. energy: -0.078 local terms energy: -155.729765 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -46.892 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: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -548.638989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.638989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.638989 (E_RNA) where: Base-Base interactions energy: -393.223 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.217 local terms energy: -155.199478 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -528.585641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.585641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.585641 (E_RNA) where: Base-Base interactions energy: -381.859 where: short stacking energy: -145.577 Base-Backbone interact. energy: -0.001 local terms energy: -146.725666 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -46.331 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: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -525.155554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.155554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.155554 (E_RNA) where: Base-Base interactions energy: -378.341 where: short stacking energy: -152.130 Base-Backbone interact. energy: -0.002 local terms energy: -146.812133 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -514.172392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.172392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.172392 (E_RNA) where: Base-Base interactions energy: -372.109 where: short stacking energy: -146.321 Base-Backbone interact. energy: -0.007 local terms energy: -142.056655 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -46.358 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: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -501.597428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.597428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.597428 (E_RNA) where: Base-Base interactions energy: -360.168 where: short stacking energy: -141.804 Base-Backbone interact. energy: -0.095 local terms energy: -141.785288 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -503.113722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.113722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.113722 (E_RNA) where: Base-Base interactions energy: -361.713 where: short stacking energy: -139.242 Base-Backbone interact. energy: 0.472 local terms energy: -141.872431 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -144.707180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.707180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.707180 (E_RNA) where: Base-Base interactions energy: -62.302 where: short stacking energy: -48.057 Base-Backbone interact. energy: 0.477 local terms energy: -82.882615 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: 1.249 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: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -202.919584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.919584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.919584 (E_RNA) where: Base-Base interactions energy: -115.705 where: short stacking energy: -50.273 Base-Backbone interact. energy: -0.472 local terms energy: -87.524645 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -565.790818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.790818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.790818 (E_RNA) where: Base-Base interactions energy: -404.509 where: short stacking energy: -164.016 Base-Backbone interact. energy: -0.004 local terms energy: -161.277752 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -50.182 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: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -550.665091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.665091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.665091 (E_RNA) where: Base-Base interactions energy: -396.975 where: short stacking energy: -151.206 Base-Backbone interact. energy: -0.000 local terms energy: -153.689235 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -544.349320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.349320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.349320 (E_RNA) where: Base-Base interactions energy: -396.070 where: short stacking energy: -152.849 Base-Backbone interact. energy: -0.000 local terms energy: -148.279010 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -46.872 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: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -540.906150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.906150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.906150 (E_RNA) where: Base-Base interactions energy: -382.369 where: short stacking energy: -147.241 Base-Backbone interact. energy: -0.011 local terms energy: -158.526468 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -48.129 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: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -527.865957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.865957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.865957 (E_RNA) where: Base-Base interactions energy: -380.552 where: short stacking energy: -150.740 Base-Backbone interact. energy: -0.212 local terms energy: -148.084680 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -531.435278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.435278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.435278 (E_RNA) where: Base-Base interactions energy: -379.154 where: short stacking energy: -145.092 Base-Backbone interact. energy: -0.394 local terms energy: -151.887137 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -47.841 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: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -501.683105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.683105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.683105 (E_RNA) where: Base-Base interactions energy: -350.510 where: short stacking energy: -136.082 Base-Backbone interact. energy: -0.036 local terms energy: -151.137733 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -483.524878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.524878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.524878 (E_RNA) where: Base-Base interactions energy: -349.742 where: short stacking energy: -139.985 Base-Backbone interact. energy: -0.043 local terms energy: -133.740086 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -40.688 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: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -226.005697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.005697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.005697 (E_RNA) where: Base-Base interactions energy: -136.740 where: short stacking energy: -51.218 Base-Backbone interact. energy: -0.350 local terms energy: -90.279361 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -9.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -126.288843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.288843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.288843 (E_RNA) where: Base-Base interactions energy: -50.186 where: short stacking energy: -27.229 Base-Backbone interact. energy: -1.895 local terms energy: -74.207314 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: 7.867 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: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -556.643750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.643750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.643750 (E_RNA) where: Base-Base interactions energy: -390.176 where: short stacking energy: -152.013 Base-Backbone interact. energy: -0.006 local terms energy: -166.461348 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -49.003 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: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -542.070816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.070816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.070816 (E_RNA) where: Base-Base interactions energy: -381.561 where: short stacking energy: -142.053 Base-Backbone interact. energy: -0.002 local terms energy: -160.507785 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -537.427658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.427658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.427658 (E_RNA) where: Base-Base interactions energy: -378.366 where: short stacking energy: -156.053 Base-Backbone interact. energy: -0.002 local terms energy: -159.210473 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -536.389008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.389008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.389008 (E_RNA) where: Base-Base interactions energy: -381.296 where: short stacking energy: -149.634 Base-Backbone interact. energy: 0.158 local terms energy: -155.669473 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -532.145933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.145933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.145933 (E_RNA) where: Base-Base interactions energy: -381.417 where: short stacking energy: -151.211 Base-Backbone interact. energy: -0.005 local terms energy: -150.723695 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -47.560 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: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -517.562892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.562892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.562892 (E_RNA) where: Base-Base interactions energy: -360.627 where: short stacking energy: -136.022 Base-Backbone interact. energy: -0.005 local terms energy: -158.096087 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -505.997778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.997778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.997778 (E_RNA) where: Base-Base interactions energy: -364.569 where: short stacking energy: -138.410 Base-Backbone interact. energy: -0.070 local terms energy: -141.358760 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -44.718 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: 245 Temperature: 1.250000 Total energy: -496.026513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.026513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.026513 (E_RNA) where: Base-Base interactions energy: -358.242 where: short stacking energy: -133.600 Base-Backbone interact. energy: 0.195 local terms energy: -139.449847 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -247.117591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.117591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.117591 (E_RNA) where: Base-Base interactions energy: -159.943 where: short stacking energy: -64.660 Base-Backbone interact. energy: 1.516 local terms energy: -88.690140 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -10.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -130.633347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.633347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.633347 (E_RNA) where: Base-Base interactions energy: -54.067 where: short stacking energy: -41.207 Base-Backbone interact. energy: 1.058 local terms energy: -78.770235 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: 2.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -570.439705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.439705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.439705 (E_RNA) where: Base-Base interactions energy: -405.332 where: short stacking energy: -164.693 Base-Backbone interact. energy: -0.001 local terms energy: -165.105827 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -51.479 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: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -550.814907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.814907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.814907 (E_RNA) where: Base-Base interactions energy: -388.560 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.281 local terms energy: -161.974075 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -47.868 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: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -539.279133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.279133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.279133 (E_RNA) where: Base-Base interactions energy: -379.514 where: short stacking energy: -151.190 Base-Backbone interact. energy: -0.007 local terms energy: -160.676549 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -542.950470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.950470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.950470 (E_RNA) where: Base-Base interactions energy: -382.423 where: short stacking energy: -154.513 Base-Backbone interact. energy: -0.166 local terms energy: -160.361304 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -520.185510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.185510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.185510 (E_RNA) where: Base-Base interactions energy: -375.276 where: short stacking energy: -141.542 Base-Backbone interact. energy: -0.379 local terms energy: -146.162347 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -519.086602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.086602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.086602 (E_RNA) where: Base-Base interactions energy: -368.566 where: short stacking energy: -141.076 Base-Backbone interact. energy: -0.637 local terms energy: -149.899023 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -492.032791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.032791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.032791 (E_RNA) where: Base-Base interactions energy: -356.959 where: short stacking energy: -137.293 Base-Backbone interact. energy: -0.102 local terms energy: -134.971812 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -41.826 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: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -488.861535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.861535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.861535 (E_RNA) where: Base-Base interactions energy: -363.064 where: short stacking energy: -144.891 Base-Backbone interact. energy: -0.053 local terms energy: -128.935198 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.190 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -218.238324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.238324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.238324 (E_RNA) where: Base-Base interactions energy: -133.720 where: short stacking energy: -68.478 Base-Backbone interact. energy: -0.343 local terms energy: -84.174867 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -3.879 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: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -121.732474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.732474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.732474 (E_RNA) where: Base-Base interactions energy: -42.612 where: short stacking energy: -39.820 Base-Backbone interact. energy: -0.104 local terms energy: -79.016115 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -3.635 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: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -556.275916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.275916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.275916 (E_RNA) where: Base-Base interactions energy: -395.691 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.002 local terms energy: -160.583267 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -48.785 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: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -553.736698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.736698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.736698 (E_RNA) where: Base-Base interactions energy: -392.258 where: short stacking energy: -152.895 Base-Backbone interact. energy: -0.002 local terms energy: -161.477339 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -50.508 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: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -541.233639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.233639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.233639 (E_RNA) where: Base-Base interactions energy: -383.549 where: short stacking energy: -144.450 Base-Backbone interact. energy: -0.043 local terms energy: -157.641684 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -46.422 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: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -528.540223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.540223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.540223 (E_RNA) where: Base-Base interactions energy: -374.345 where: short stacking energy: -150.886 Base-Backbone interact. energy: -0.006 local terms energy: -154.332159 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -529.483952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.483952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.483952 (E_RNA) where: Base-Base interactions energy: -381.783 where: short stacking energy: -144.564 Base-Backbone interact. energy: -0.002 local terms energy: -147.699035 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -47.067 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: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -497.585016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.585016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.585016 (E_RNA) where: Base-Base interactions energy: -353.605 where: short stacking energy: -136.766 Base-Backbone interact. energy: -0.003 local terms energy: -143.977110 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -41.122 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: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -520.592949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.592949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.592949 (E_RNA) where: Base-Base interactions energy: -373.174 where: short stacking energy: -145.317 Base-Backbone interact. energy: -0.108 local terms energy: -149.493245 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -486.688137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.688137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.688137 (E_RNA) where: Base-Base interactions energy: -349.009 where: short stacking energy: -137.131 Base-Backbone interact. energy: -0.066 local terms energy: -137.612857 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -235.346802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.346802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.346802 (E_RNA) where: Base-Base interactions energy: -160.987 where: short stacking energy: -66.696 Base-Backbone interact. energy: -0.275 local terms energy: -74.085373 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -0.155 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -119.967923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.967923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.967923 (E_RNA) where: Base-Base interactions energy: -46.022 where: short stacking energy: -35.113 Base-Backbone interact. energy: -0.865 local terms energy: -73.081178 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: 8.167 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: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -555.106304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.106304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.106304 (E_RNA) where: Base-Base interactions energy: -399.783 where: short stacking energy: -159.450 Base-Backbone interact. energy: -0.117 local terms energy: -155.206439 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -47.132 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: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -555.953624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.953624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.953624 (E_RNA) where: Base-Base interactions energy: -387.849 where: short stacking energy: -154.898 Base-Backbone interact. energy: -0.130 local terms energy: -167.974488 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -47.965 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: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -543.696539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.696539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.696539 (E_RNA) where: Base-Base interactions energy: -386.980 where: short stacking energy: -150.630 Base-Backbone interact. energy: -0.137 local terms energy: -156.579796 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -528.785647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.785647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.785647 (E_RNA) where: Base-Base interactions energy: -370.393 where: short stacking energy: -146.764 Base-Backbone interact. energy: -0.039 local terms energy: -158.353419 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -525.264055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.264055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.264055 (E_RNA) where: Base-Base interactions energy: -376.337 where: short stacking energy: -146.101 Base-Backbone interact. energy: -0.002 local terms energy: -148.925264 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -49.074 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: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -468.019068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.019068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.019068 (E_RNA) where: Base-Base interactions energy: -333.855 where: short stacking energy: -128.652 Base-Backbone interact. energy: -0.685 local terms energy: -134.678914 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -519.693470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.693470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.693470 (E_RNA) where: Base-Base interactions energy: -376.953 where: short stacking energy: -149.147 Base-Backbone interact. energy: 0.751 local terms energy: -143.491455 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -45.642 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: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -507.624307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.624307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.624307 (E_RNA) where: Base-Base interactions energy: -357.464 where: short stacking energy: -137.488 Base-Backbone interact. energy: -0.095 local terms energy: -150.065579 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -46.355 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: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -270.182162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.182162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.182162 (E_RNA) where: Base-Base interactions energy: -169.183 where: short stacking energy: -63.274 Base-Backbone interact. energy: -0.221 local terms energy: -100.778661 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -11.847 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: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -126.976726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.976726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.976726 (E_RNA) where: Base-Base interactions energy: -40.646 where: short stacking energy: -34.917 Base-Backbone interact. energy: 0.440 local terms energy: -86.770899 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -0.464 tors. eta vs tors. theta energy: -1.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -557.313505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.313505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.313505 (E_RNA) where: Base-Base interactions energy: -394.942 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.004 local terms energy: -162.367594 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -553.274418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.274418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.274418 (E_RNA) where: Base-Base interactions energy: -392.666 where: short stacking energy: -153.423 Base-Backbone interact. energy: -0.219 local terms energy: -160.389262 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -50.567 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: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -546.386451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.386451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.386451 (E_RNA) where: Base-Base interactions energy: -391.333 where: short stacking energy: -154.711 Base-Backbone interact. energy: -0.125 local terms energy: -154.928412 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -532.278117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.278117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.278117 (E_RNA) where: Base-Base interactions energy: -374.102 where: short stacking energy: -149.703 Base-Backbone interact. energy: -0.651 local terms energy: -157.525176 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -48.566 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: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -516.121056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.121056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.121056 (E_RNA) where: Base-Base interactions energy: -365.683 where: short stacking energy: -137.073 Base-Backbone interact. energy: -0.004 local terms energy: -150.434588 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -525.118910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.118910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.118910 (E_RNA) where: Base-Base interactions energy: -367.108 where: short stacking energy: -136.613 Base-Backbone interact. energy: -0.347 local terms energy: -157.977468 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -461.697103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.697103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.697103 (E_RNA) where: Base-Base interactions energy: -317.422 where: short stacking energy: -115.968 Base-Backbone interact. energy: -0.012 local terms energy: -144.263528 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -32.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -499.191970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.191970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.191970 (E_RNA) where: Base-Base interactions energy: -351.793 where: short stacking energy: -127.927 Base-Backbone interact. energy: -0.005 local terms energy: -147.394865 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -43.175 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: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -339.140810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.140810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.140810 (E_RNA) where: Base-Base interactions energy: -228.213 where: short stacking energy: -88.458 Base-Backbone interact. energy: -0.329 local terms energy: -110.598804 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -19.533 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: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -130.929761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.929761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.929761 (E_RNA) where: Base-Base interactions energy: -39.821 where: short stacking energy: -33.469 Base-Backbone interact. energy: -0.870 local terms energy: -90.317927 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -4.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -556.981512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.981512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.981512 (E_RNA) where: Base-Base interactions energy: -393.477 where: short stacking energy: -149.473 Base-Backbone interact. energy: -0.001 local terms energy: -163.503698 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -45.887 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: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -555.127915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.127915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.127915 (E_RNA) where: Base-Base interactions energy: -387.018 where: short stacking energy: -152.265 Base-Backbone interact. energy: 0.322 local terms energy: -168.431782 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -47.694 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: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -531.205557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.205557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.205557 (E_RNA) where: Base-Base interactions energy: -382.950 where: short stacking energy: -155.910 Base-Backbone interact. energy: -0.012 local terms energy: -148.243540 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -46.517 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: 250 Temperature: 1.050000 Total energy: -534.308614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.308614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.308614 (E_RNA) where: Base-Base interactions energy: -383.794 where: short stacking energy: -147.809 Base-Backbone interact. energy: -0.293 local terms energy: -151.440435 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -531.542117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.542117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.542117 (E_RNA) where: Base-Base interactions energy: -379.293 where: short stacking energy: -146.354 Base-Backbone interact. energy: -0.006 local terms energy: -152.243135 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -513.846502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.846502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.846502 (E_RNA) where: Base-Base interactions energy: -372.013 where: short stacking energy: -144.606 Base-Backbone interact. energy: -0.797 local terms energy: -143.373583 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -502.527112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.527112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.527112 (E_RNA) where: Base-Base interactions energy: -358.522 where: short stacking energy: -139.624 Base-Backbone interact. energy: -0.297 local terms energy: -143.708894 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -47.861 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: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -489.748185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.748185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.748185 (E_RNA) where: Base-Base interactions energy: -351.431 where: short stacking energy: -135.743 Base-Backbone interact. energy: 2.387 local terms energy: -140.704278 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -42.353 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: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -376.284547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.284547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.284547 (E_RNA) where: Base-Base interactions energy: -265.997 where: short stacking energy: -106.536 Base-Backbone interact. energy: -0.616 local terms energy: -109.671954 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -30.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -135.650984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.650984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.650984 (E_RNA) where: Base-Base interactions energy: -50.736 where: short stacking energy: -34.134 Base-Backbone interact. energy: -0.917 local terms energy: -83.998572 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: 2.318 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: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -555.534964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.534964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.534964 (E_RNA) where: Base-Base interactions energy: -390.407 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.002 local terms energy: -165.125824 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -551.662799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.662799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.662799 (E_RNA) where: Base-Base interactions energy: -390.151 where: short stacking energy: -154.894 Base-Backbone interact. energy: -0.291 local terms energy: -161.220647 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -47.732 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: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -553.881434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.881434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.881434 (E_RNA) where: Base-Base interactions energy: -390.039 where: short stacking energy: -156.242 Base-Backbone interact. energy: -0.228 local terms energy: -163.615018 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -525.052098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.052098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.052098 (E_RNA) where: Base-Base interactions energy: -373.441 where: short stacking energy: -138.810 Base-Backbone interact. energy: -0.002 local terms energy: -151.608614 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -44.178 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: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -530.333128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.333128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.333128 (E_RNA) where: Base-Base interactions energy: -374.016 where: short stacking energy: -147.604 Base-Backbone interact. energy: -0.010 local terms energy: -156.307202 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -45.458 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: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -513.535040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.535040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.535040 (E_RNA) where: Base-Base interactions energy: -370.366 where: short stacking energy: -140.254 Base-Backbone interact. energy: -0.040 local terms energy: -143.129166 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -42.541 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: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -508.987023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.987023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.987023 (E_RNA) where: Base-Base interactions energy: -367.372 where: short stacking energy: -148.695 Base-Backbone interact. energy: -0.107 local terms energy: -141.508212 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -487.448790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.448790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.448790 (E_RNA) where: Base-Base interactions energy: -355.013 where: short stacking energy: -133.075 Base-Backbone interact. energy: -0.047 local terms energy: -132.388564 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -392.817805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.817805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.817805 (E_RNA) where: Base-Base interactions energy: -282.617 where: short stacking energy: -110.675 Base-Backbone interact. energy: -1.045 local terms energy: -109.155717 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -27.837 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: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -137.322096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.322096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.322096 (E_RNA) where: Base-Base interactions energy: -41.317 where: short stacking energy: -29.349 Base-Backbone interact. energy: -1.486 local terms energy: -94.519329 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: 2.796 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: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -563.520508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.520508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.520508 (E_RNA) where: Base-Base interactions energy: -396.543 where: short stacking energy: -160.587 Base-Backbone interact. energy: -0.291 local terms energy: -166.685957 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -49.779 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: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -555.787932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.787932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.787932 (E_RNA) where: Base-Base interactions energy: -397.662 where: short stacking energy: -155.913 Base-Backbone interact. energy: -0.001 local terms energy: -158.124665 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -545.633290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.633290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.633290 (E_RNA) where: Base-Base interactions energy: -383.565 where: short stacking energy: -152.918 Base-Backbone interact. energy: -0.050 local terms energy: -162.018065 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -47.338 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: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -540.867846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.867846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.867846 (E_RNA) where: Base-Base interactions energy: -381.943 where: short stacking energy: -152.659 Base-Backbone interact. energy: -0.003 local terms energy: -158.921516 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -516.470962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.470962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.470962 (E_RNA) where: Base-Base interactions energy: -375.784 where: short stacking energy: -143.461 Base-Backbone interact. energy: -0.616 local terms energy: -140.070335 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -45.752 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: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -518.083091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.083091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.083091 (E_RNA) where: Base-Base interactions energy: -373.285 where: short stacking energy: -142.242 Base-Backbone interact. energy: 2.028 local terms energy: -147.689353 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -44.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -505.074321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.074321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.074321 (E_RNA) where: Base-Base interactions energy: -365.717 where: short stacking energy: -140.734 Base-Backbone interact. energy: -0.002 local terms energy: -139.354497 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -475.196412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.196412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.196412 (E_RNA) where: Base-Base interactions energy: -349.698 where: short stacking energy: -129.942 Base-Backbone interact. energy: -0.034 local terms energy: -125.468248 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -393.750880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.750880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.750880 (E_RNA) where: Base-Base interactions energy: -276.756 where: short stacking energy: -108.096 Base-Backbone interact. energy: -0.453 local terms energy: -116.542058 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -31.704 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: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -137.875183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.875183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.875183 (E_RNA) where: Base-Base interactions energy: -63.325 where: short stacking energy: -58.306 Base-Backbone interact. energy: -0.930 local terms energy: -73.620567 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -5.562 tors. eta vs tors. theta energy: -2.655 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: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -559.648117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.648117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.648117 (E_RNA) where: Base-Base interactions energy: -399.170 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.000 local terms energy: -160.478161 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -547.383717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.383717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.383717 (E_RNA) where: Base-Base interactions energy: -395.808 where: short stacking energy: -154.966 Base-Backbone interact. energy: -0.204 local terms energy: -151.371256 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -48.193 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: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -541.669135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.669135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.669135 (E_RNA) where: Base-Base interactions energy: -393.628 where: short stacking energy: -153.645 Base-Backbone interact. energy: -0.001 local terms energy: -148.039829 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -45.724 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: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -540.634000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.634000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.634000 (E_RNA) where: Base-Base interactions energy: -380.344 where: short stacking energy: -146.778 Base-Backbone interact. energy: -0.034 local terms energy: -160.256083 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -48.731 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: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -524.847709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.847709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.847709 (E_RNA) where: Base-Base interactions energy: -379.101 where: short stacking energy: -148.289 Base-Backbone interact. energy: -0.001 local terms energy: -145.744918 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -533.627391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.627391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.627391 (E_RNA) where: Base-Base interactions energy: -378.936 where: short stacking energy: -150.620 Base-Backbone interact. energy: -0.002 local terms energy: -154.688917 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -47.280 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: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -520.595848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.595848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.595848 (E_RNA) where: Base-Base interactions energy: -367.848 where: short stacking energy: -147.199 Base-Backbone interact. energy: -0.010 local terms energy: -152.738443 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -46.346 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: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -471.381542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.381542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.381542 (E_RNA) where: Base-Base interactions energy: -336.309 where: short stacking energy: -132.715 Base-Backbone interact. energy: -0.273 local terms energy: -135.707123 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -401.502229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.502229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.502229 (E_RNA) where: Base-Base interactions energy: -275.125 where: short stacking energy: -114.460 Base-Backbone interact. energy: 0.053 local terms energy: -126.430847 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -31.661 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: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -120.835344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.835344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.835344 (E_RNA) where: Base-Base interactions energy: -35.901 where: short stacking energy: -33.059 Base-Backbone interact. energy: -0.981 local terms energy: -83.953755 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: 4.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -555.898042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.898042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.898042 (E_RNA) where: Base-Base interactions energy: -387.426 where: short stacking energy: -149.730 Base-Backbone interact. energy: -0.020 local terms energy: -168.452129 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -553.190376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.190376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.190376 (E_RNA) where: Base-Base interactions energy: -387.115 where: short stacking energy: -155.377 Base-Backbone interact. energy: -0.008 local terms energy: -166.067630 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -540.328079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.328079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.328079 (E_RNA) where: Base-Base interactions energy: -393.981 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.821 local terms energy: -145.526293 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -44.483 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: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -540.788688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.788688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.788688 (E_RNA) where: Base-Base interactions energy: -388.642 where: short stacking energy: -157.679 Base-Backbone interact. energy: -0.085 local terms energy: -152.061582 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -47.499 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: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -521.770597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.770597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.770597 (E_RNA) where: Base-Base interactions energy: -377.333 where: short stacking energy: -147.069 Base-Backbone interact. energy: -0.093 local terms energy: -144.344390 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -517.683112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.683112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.683112 (E_RNA) where: Base-Base interactions energy: -365.618 where: short stacking energy: -144.321 Base-Backbone interact. energy: -0.001 local terms energy: -152.160912 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -495.591087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.591087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.591087 (E_RNA) where: Base-Base interactions energy: -349.965 where: short stacking energy: -135.510 Base-Backbone interact. energy: -0.032 local terms energy: -148.339376 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.746 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -474.358320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.358320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.358320 (E_RNA) where: Base-Base interactions energy: -344.837 where: short stacking energy: -122.737 Base-Backbone interact. energy: -0.110 local terms energy: -131.558792 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.148 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -377.206896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.206896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.206896 (E_RNA) where: Base-Base interactions energy: -264.060 where: short stacking energy: -109.207 Base-Backbone interact. energy: -0.133 local terms energy: -113.013992 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -32.680 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: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -122.703823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.703823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.703823 (E_RNA) where: Base-Base interactions energy: -53.539 where: short stacking energy: -45.889 Base-Backbone interact. energy: -0.870 local terms energy: -68.294724 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -2.922 tors. eta vs tors. theta energy: -2.454 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: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -557.725722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.725722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.725722 (E_RNA) where: Base-Base interactions energy: -397.589 where: short stacking energy: -158.227 Base-Backbone interact. energy: -0.000 local terms energy: -160.136664 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -541.567978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.567978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.567978 (E_RNA) where: Base-Base interactions energy: -387.895 where: short stacking energy: -150.540 Base-Backbone interact. energy: -0.005 local terms energy: -153.667984 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -48.179 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: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -537.107830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.107830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.107830 (E_RNA) where: Base-Base interactions energy: -387.530 where: short stacking energy: -152.692 Base-Backbone interact. energy: -0.055 local terms energy: -149.522412 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -532.865875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.865875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.865875 (E_RNA) where: Base-Base interactions energy: -371.351 where: short stacking energy: -144.030 Base-Backbone interact. energy: -0.002 local terms energy: -161.513015 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -49.946 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: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -540.184396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.184396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.184396 (E_RNA) where: Base-Base interactions energy: -382.912 where: short stacking energy: -140.606 Base-Backbone interact. energy: -0.007 local terms energy: -157.265469 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -509.610638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.610638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.610638 (E_RNA) where: Base-Base interactions energy: -363.901 where: short stacking energy: -142.132 Base-Backbone interact. energy: -0.006 local terms energy: -145.847733 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -517.987239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.987239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.987239 (E_RNA) where: Base-Base interactions energy: -388.537 where: short stacking energy: -157.221 Base-Backbone interact. energy: -0.012 local terms energy: -129.439011 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -486.714544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.714544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.714544 (E_RNA) where: Base-Base interactions energy: -357.794 where: short stacking energy: -138.661 Base-Backbone interact. energy: -0.033 local terms energy: -128.887701 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -40.225 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: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -394.147350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.147350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.147350 (E_RNA) where: Base-Base interactions energy: -279.059 where: short stacking energy: -104.961 Base-Backbone interact. energy: -0.222 local terms energy: -114.866699 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -130.889853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.889853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.889853 (E_RNA) where: Base-Base interactions energy: -54.614 where: short stacking energy: -32.235 Base-Backbone interact. energy: -0.911 local terms energy: -75.364647 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: 11.014 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: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -544.885071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.885071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.885071 (E_RNA) where: Base-Base interactions energy: -382.284 where: short stacking energy: -142.230 Base-Backbone interact. energy: -0.015 local terms energy: -165.785950 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -553.237722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.237722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.237722 (E_RNA) where: Base-Base interactions energy: -389.066 where: short stacking energy: -151.319 Base-Backbone interact. energy: -0.002 local terms energy: -164.169781 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -550.376239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.376239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.376239 (E_RNA) where: Base-Base interactions energy: -384.204 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.001 local terms energy: -166.171787 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -48.695 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: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -531.475043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.475043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.475043 (E_RNA) where: Base-Base interactions energy: -379.246 where: short stacking energy: -145.723 Base-Backbone interact. energy: -0.004 local terms energy: -152.459013 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -522.165809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.165809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.165809 (E_RNA) where: Base-Base interactions energy: -378.215 where: short stacking energy: -147.819 Base-Backbone interact. energy: -0.008 local terms energy: -143.942996 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -513.921789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.921789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.921789 (E_RNA) where: Base-Base interactions energy: -372.443 where: short stacking energy: -147.164 Base-Backbone interact. energy: 0.265 local terms energy: -141.743080 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -48.096 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: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -519.741075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.741075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.741075 (E_RNA) where: Base-Base interactions energy: -376.552 where: short stacking energy: -141.683 Base-Backbone interact. energy: -0.057 local terms energy: -144.601507 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -457.510002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.510002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.510002 (E_RNA) where: Base-Base interactions energy: -329.456 where: short stacking energy: -127.185 Base-Backbone interact. energy: -0.004 local terms energy: -128.050430 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -385.838151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.838151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.838151 (E_RNA) where: Base-Base interactions energy: -270.444 where: short stacking energy: -111.248 Base-Backbone interact. energy: -0.979 local terms energy: -117.914654 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -27.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.499 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -140.996048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.996048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.996048 (E_RNA) where: Base-Base interactions energy: -48.722 where: short stacking energy: -29.834 Base-Backbone interact. energy: -0.352 local terms energy: -91.922611 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -2.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -540.175700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.175700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.175700 (E_RNA) where: Base-Base interactions energy: -391.204 where: short stacking energy: -153.438 Base-Backbone interact. energy: -0.217 local terms energy: -148.754514 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -46.782 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: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -546.104190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.104190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.104190 (E_RNA) where: Base-Base interactions energy: -396.836 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.304 local terms energy: -149.290330 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -542.988207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.988207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.988207 (E_RNA) where: Base-Base interactions energy: -378.334 where: short stacking energy: -145.946 Base-Backbone interact. energy: -0.091 local terms energy: -164.563084 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -46.085 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: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -530.705540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.705540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.705540 (E_RNA) where: Base-Base interactions energy: -380.531 where: short stacking energy: -149.659 Base-Backbone interact. energy: 0.002 local terms energy: -150.176653 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -45.769 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: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -519.749357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.749357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.749357 (E_RNA) where: Base-Base interactions energy: -374.742 where: short stacking energy: -144.907 Base-Backbone interact. energy: -0.591 local terms energy: -144.417226 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -528.712806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.712806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.712806 (E_RNA) where: Base-Base interactions energy: -381.671 where: short stacking energy: -151.384 Base-Backbone interact. energy: -0.007 local terms energy: -147.783951 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -511.879832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.879832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.879832 (E_RNA) where: Base-Base interactions energy: -361.330 where: short stacking energy: -143.171 Base-Backbone interact. energy: 0.378 local terms energy: -150.927675 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -45.426 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: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -513.326392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.326392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.326392 (E_RNA) where: Base-Base interactions energy: -367.430 where: short stacking energy: -147.127 Base-Backbone interact. energy: -0.131 local terms energy: -145.945640 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -45.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -398.314019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.314019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.314019 (E_RNA) where: Base-Base interactions energy: -279.171 where: short stacking energy: -101.653 Base-Backbone interact. energy: -0.288 local terms energy: -118.854864 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -28.697 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: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -132.829520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.829520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.829520 (E_RNA) where: Base-Base interactions energy: -56.010 where: short stacking energy: -50.029 Base-Backbone interact. energy: -0.277 local terms energy: -77.259957 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -9.496 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -1.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -563.528292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.528292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.528292 (E_RNA) where: Base-Base interactions energy: -394.084 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.000 local terms energy: -169.444248 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -50.296 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: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -533.180608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.180608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.180608 (E_RNA) where: Base-Base interactions energy: -383.616 where: short stacking energy: -147.145 Base-Backbone interact. energy: -0.008 local terms energy: -149.555655 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -44.129 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: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -545.442653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.442653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.442653 (E_RNA) where: Base-Base interactions energy: -384.179 where: short stacking energy: -150.882 Base-Backbone interact. energy: -0.012 local terms energy: -161.251466 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -48.585 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: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -537.915259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.915259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.915259 (E_RNA) where: Base-Base interactions energy: -381.999 where: short stacking energy: -152.479 Base-Backbone interact. energy: -0.002 local terms energy: -155.913864 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -526.285456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.285456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.285456 (E_RNA) where: Base-Base interactions energy: -379.102 where: short stacking energy: -143.887 Base-Backbone interact. energy: -0.048 local terms energy: -147.134943 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -46.946 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: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -529.983319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.983319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.983319 (E_RNA) where: Base-Base interactions energy: -373.697 where: short stacking energy: -141.412 Base-Backbone interact. energy: -0.001 local terms energy: -156.286103 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -47.399 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: 258 Temperature: 1.200000 Total energy: -504.826198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.826198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.826198 (E_RNA) where: Base-Base interactions energy: -369.900 where: short stacking energy: -152.324 Base-Backbone interact. energy: -0.012 local terms energy: -135.881458 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -491.392933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.392933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.392933 (E_RNA) where: Base-Base interactions energy: -350.889 where: short stacking energy: -140.408 Base-Backbone interact. energy: -0.023 local terms energy: -140.480651 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -43.344 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: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -411.010168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.010168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.010168 (E_RNA) where: Base-Base interactions energy: -289.299 where: short stacking energy: -106.783 Base-Backbone interact. energy: -1.855 local terms energy: -120.466690 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -118.213377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.213377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.213377 (E_RNA) where: Base-Base interactions energy: -37.572 where: short stacking energy: -33.895 Base-Backbone interact. energy: -0.804 local terms energy: -80.508160 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: 1.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -558.478221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.478221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.478221 (E_RNA) where: Base-Base interactions energy: -395.133 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.003 local terms energy: -163.342831 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -47.422 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: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -554.325752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.325752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.325752 (E_RNA) where: Base-Base interactions energy: -403.645 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.123 local terms energy: -150.558083 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -49.036 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: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -531.962070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.962070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.962070 (E_RNA) where: Base-Base interactions energy: -384.389 where: short stacking energy: -149.632 Base-Backbone interact. energy: -0.119 local terms energy: -147.453888 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -45.678 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: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -537.170495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.170495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.170495 (E_RNA) where: Base-Base interactions energy: -385.117 where: short stacking energy: -154.478 Base-Backbone interact. energy: -0.002 local terms energy: -152.051977 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -46.551 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: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -520.040181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.040181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.040181 (E_RNA) where: Base-Base interactions energy: -360.385 where: short stacking energy: -142.250 Base-Backbone interact. energy: -0.236 local terms energy: -159.419316 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -48.800 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: 259 Temperature: 1.150000 Total energy: -510.568725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.568725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.568725 (E_RNA) where: Base-Base interactions energy: -372.699 where: short stacking energy: -144.646 Base-Backbone interact. energy: -0.061 local terms energy: -137.808578 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -46.187 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: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -517.954722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.954722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.954722 (E_RNA) where: Base-Base interactions energy: -369.301 where: short stacking energy: -149.152 Base-Backbone interact. energy: -0.004 local terms energy: -148.650307 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -497.016681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.016681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.016681 (E_RNA) where: Base-Base interactions energy: -362.245 where: short stacking energy: -133.302 Base-Backbone interact. energy: -0.156 local terms energy: -134.615571 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -42.641 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: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -416.072917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.072917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.072917 (E_RNA) where: Base-Base interactions energy: -289.945 where: short stacking energy: -111.495 Base-Backbone interact. energy: -0.370 local terms energy: -125.758178 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -117.846579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.846579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.846579 (E_RNA) where: Base-Base interactions energy: -34.326 where: short stacking energy: -24.970 Base-Backbone interact. energy: 0.702 local terms energy: -84.651362 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: 12.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -553.058125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.058125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.058125 (E_RNA) where: Base-Base interactions energy: -395.315 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.005 local terms energy: -157.738395 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -46.187 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: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -548.571645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.571645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.571645 (E_RNA) where: Base-Base interactions energy: -391.040 where: short stacking energy: -155.286 Base-Backbone interact. energy: -0.008 local terms energy: -157.523709 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -48.472 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: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -538.673675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.673675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.673675 (E_RNA) where: Base-Base interactions energy: -383.984 where: short stacking energy: -147.267 Base-Backbone interact. energy: -0.227 local terms energy: -154.462901 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -527.807566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.807566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.807566 (E_RNA) where: Base-Base interactions energy: -375.504 where: short stacking energy: -141.655 Base-Backbone interact. energy: -1.119 local terms energy: -151.185200 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -44.412 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: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -526.831484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.831484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.831484 (E_RNA) where: Base-Base interactions energy: -374.368 where: short stacking energy: -151.807 Base-Backbone interact. energy: -0.021 local terms energy: -152.442456 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -44.709 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: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -509.546050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.546050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.546050 (E_RNA) where: Base-Base interactions energy: -363.539 where: short stacking energy: -148.113 Base-Backbone interact. energy: -0.100 local terms energy: -145.906777 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -46.157 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: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -500.866503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.866503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.866503 (E_RNA) where: Base-Base interactions energy: -366.750 where: short stacking energy: -139.494 Base-Backbone interact. energy: -0.039 local terms energy: -137.799921 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.722 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -491.936943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.936943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.936943 (E_RNA) where: Base-Base interactions energy: -354.403 where: short stacking energy: -136.104 Base-Backbone interact. energy: -0.130 local terms energy: -137.403747 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -460.367970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.367970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.367970 (E_RNA) where: Base-Base interactions energy: -332.338 where: short stacking energy: -126.206 Base-Backbone interact. energy: -0.035 local terms energy: -127.995758 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -35.702 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: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -136.586258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.586258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.586258 (E_RNA) where: Base-Base interactions energy: -50.641 where: short stacking energy: -32.767 Base-Backbone interact. energy: 1.401 local terms energy: -87.346616 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: 0.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -563.029160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.029160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.029160 (E_RNA) where: Base-Base interactions energy: -394.939 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.001 local terms energy: -168.089274 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -49.825 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: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -548.291619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.291619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.291619 (E_RNA) where: Base-Base interactions energy: -389.038 where: short stacking energy: -151.236 Base-Backbone interact. energy: -0.019 local terms energy: -159.234764 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -47.191 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: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -541.238143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.238143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.238143 (E_RNA) where: Base-Base interactions energy: -387.049 where: short stacking energy: -150.490 Base-Backbone interact. energy: -0.194 local terms energy: -153.995242 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -534.428916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.428916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.428916 (E_RNA) where: Base-Base interactions energy: -383.281 where: short stacking energy: -147.693 Base-Backbone interact. energy: -1.061 local terms energy: -150.086614 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -46.798 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: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -504.662217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.662217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.662217 (E_RNA) where: Base-Base interactions energy: -368.354 where: short stacking energy: -139.337 Base-Backbone interact. energy: -0.668 local terms energy: -135.688343 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -520.248357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.248357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.248357 (E_RNA) where: Base-Base interactions energy: -375.759 where: short stacking energy: -144.102 Base-Backbone interact. energy: 1.279 local terms energy: -145.768491 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -43.981 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: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -482.416282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.416282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.416282 (E_RNA) where: Base-Base interactions energy: -347.595 where: short stacking energy: -135.514 Base-Backbone interact. energy: -0.648 local terms energy: -134.353932 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -506.642766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.642766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.642766 (E_RNA) where: Base-Base interactions energy: -360.785 where: short stacking energy: -129.922 Base-Backbone interact. energy: -0.053 local terms energy: -145.804738 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -42.655 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: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -454.230997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.230997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.230997 (E_RNA) where: Base-Base interactions energy: -312.102 where: short stacking energy: -118.439 Base-Backbone interact. energy: -0.668 local terms energy: -141.460742 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -35.114 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: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -123.119351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.119351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.119351 (E_RNA) where: Base-Base interactions energy: -35.452 where: short stacking energy: -29.739 Base-Backbone interact. energy: -0.585 local terms energy: -87.082212 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: 0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -555.407447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.407447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.407447 (E_RNA) where: Base-Base interactions energy: -393.789 where: short stacking energy: -157.822 Base-Backbone interact. energy: -0.001 local terms energy: -161.617129 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -557.812851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.812851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.812851 (E_RNA) where: Base-Base interactions energy: -393.000 where: short stacking energy: -157.179 Base-Backbone interact. energy: -0.001 local terms energy: -164.811247 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -49.203 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: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -542.096680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.096680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.096680 (E_RNA) where: Base-Base interactions energy: -385.537 where: short stacking energy: -146.373 Base-Backbone interact. energy: -0.008 local terms energy: -156.552266 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -535.567311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.567311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.567311 (E_RNA) where: Base-Base interactions energy: -386.057 where: short stacking energy: -154.189 Base-Backbone interact. energy: -0.085 local terms energy: -149.425539 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -528.325071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.325071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.325071 (E_RNA) where: Base-Base interactions energy: -376.213 where: short stacking energy: -153.022 Base-Backbone interact. energy: -0.127 local terms energy: -151.985260 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -48.540 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: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -505.566172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.566172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.566172 (E_RNA) where: Base-Base interactions energy: -362.967 where: short stacking energy: -146.973 Base-Backbone interact. energy: -0.075 local terms energy: -142.524185 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -47.150 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: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -500.566101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.566101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.566101 (E_RNA) where: Base-Base interactions energy: -349.651 where: short stacking energy: -136.155 Base-Backbone interact. energy: -0.116 local terms energy: -150.799219 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -485.844182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.844182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.844182 (E_RNA) where: Base-Base interactions energy: -355.836 where: short stacking energy: -130.205 Base-Backbone interact. energy: -1.026 local terms energy: -128.981764 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -42.727 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: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -479.461568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.461568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.461568 (E_RNA) where: Base-Base interactions energy: -349.298 where: short stacking energy: -134.529 Base-Backbone interact. energy: -0.025 local terms energy: -130.138163 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -42.028 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: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -124.184288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.184288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.184288 (E_RNA) where: Base-Base interactions energy: -48.282 where: short stacking energy: -30.361 Base-Backbone interact. energy: 0.590 local terms energy: -76.492477 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: 6.195 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: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -554.806829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.806829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.806829 (E_RNA) where: Base-Base interactions energy: -397.822 where: short stacking energy: -158.439 Base-Backbone interact. energy: -0.000 local terms energy: -156.984204 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -49.540 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: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -545.181925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.181925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.181925 (E_RNA) where: Base-Base interactions energy: -388.026 where: short stacking energy: -149.490 Base-Backbone interact. energy: -0.124 local terms energy: -157.032021 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -46.981 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: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -542.544075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.544075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.544075 (E_RNA) where: Base-Base interactions energy: -380.730 where: short stacking energy: -149.864 Base-Backbone interact. energy: -0.280 local terms energy: -161.534061 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -46.888 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: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -532.781321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.781321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.781321 (E_RNA) where: Base-Base interactions energy: -373.134 where: short stacking energy: -145.840 Base-Backbone interact. energy: -0.470 local terms energy: -159.177642 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -521.196034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.196034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.196034 (E_RNA) where: Base-Base interactions energy: -374.510 where: short stacking energy: -137.206 Base-Backbone interact. energy: 1.221 local terms energy: -147.907369 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -503.420234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.420234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.420234 (E_RNA) where: Base-Base interactions energy: -360.877 where: short stacking energy: -142.431 Base-Backbone interact. energy: -0.229 local terms energy: -142.314268 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -41.598 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: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -499.307805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.307805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.307805 (E_RNA) where: Base-Base interactions energy: -372.086 where: short stacking energy: -142.849 Base-Backbone interact. energy: -0.029 local terms energy: -127.193041 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -43.162 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: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -487.937798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.937798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.937798 (E_RNA) where: Base-Base interactions energy: -350.728 where: short stacking energy: -137.059 Base-Backbone interact. energy: -0.157 local terms energy: -137.053323 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -43.681 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: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -471.858814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.858814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.858814 (E_RNA) where: Base-Base interactions energy: -335.994 where: short stacking energy: -131.579 Base-Backbone interact. energy: -0.021 local terms energy: -135.843667 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -116.021464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.021464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.021464 (E_RNA) where: Base-Base interactions energy: -47.504 where: short stacking energy: -44.818 Base-Backbone interact. energy: -0.161 local terms energy: -68.810430 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -4.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -556.915168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.915168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.915168 (E_RNA) where: Base-Base interactions energy: -392.496 where: short stacking energy: -159.272 Base-Backbone interact. energy: -0.005 local terms energy: -164.413621 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -47.898 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: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -546.814415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.814415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.814415 (E_RNA) where: Base-Base interactions energy: -397.211 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.041 local terms energy: -149.561634 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -47.599 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: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -537.497859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.497859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.497859 (E_RNA) where: Base-Base interactions energy: -383.748 where: short stacking energy: -148.195 Base-Backbone interact. energy: -0.338 local terms energy: -153.411709 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -48.234 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: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -532.927780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.927780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.927780 (E_RNA) where: Base-Base interactions energy: -384.339 where: short stacking energy: -149.417 Base-Backbone interact. energy: -0.078 local terms energy: -148.813690 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -519.168260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.168260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.168260 (E_RNA) where: Base-Base interactions energy: -376.055 where: short stacking energy: -144.889 Base-Backbone interact. energy: 1.105 local terms energy: -144.218383 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -48.079 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: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -507.262359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.262359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.262359 (E_RNA) where: Base-Base interactions energy: -365.757 where: short stacking energy: -142.412 Base-Backbone interact. energy: -0.058 local terms energy: -141.446897 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -515.022045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.022045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.022045 (E_RNA) where: Base-Base interactions energy: -377.232 where: short stacking energy: -147.943 Base-Backbone interact. energy: 1.915 local terms energy: -139.704840 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -42.938 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: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -488.297163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.297163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.297163 (E_RNA) where: Base-Base interactions energy: -352.964 where: short stacking energy: -135.915 Base-Backbone interact. energy: -0.189 local terms energy: -135.144985 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -42.093 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: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -477.738221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.738221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.738221 (E_RNA) where: Base-Base interactions energy: -347.186 where: short stacking energy: -138.068 Base-Backbone interact. energy: 0.832 local terms energy: -131.384588 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -41.643 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: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -120.298119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.298119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.298119 (E_RNA) where: Base-Base interactions energy: -43.202 where: short stacking energy: -36.312 Base-Backbone interact. energy: -0.327 local terms energy: -76.768923 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -12.663 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: 1.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -554.162938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.162938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.162938 (E_RNA) where: Base-Base interactions energy: -398.817 where: short stacking energy: -155.863 Base-Backbone interact. energy: -0.600 local terms energy: -154.745919 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -545.602466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.602466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.602466 (E_RNA) where: Base-Base interactions energy: -387.956 where: short stacking energy: -150.084 Base-Backbone interact. energy: -0.509 local terms energy: -157.137750 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -50.286 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: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -533.696987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.696987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.696987 (E_RNA) where: Base-Base interactions energy: -385.966 where: short stacking energy: -147.470 Base-Backbone interact. energy: -0.069 local terms energy: -147.662215 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -44.230 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: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -534.438302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.438302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.438302 (E_RNA) where: Base-Base interactions energy: -377.640 where: short stacking energy: -149.483 Base-Backbone interact. energy: -0.130 local terms energy: -156.668425 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -523.439077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.439077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.439077 (E_RNA) where: Base-Base interactions energy: -374.293 where: short stacking energy: -147.481 Base-Backbone interact. energy: -0.185 local terms energy: -148.961143 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -513.881159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.881159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.881159 (E_RNA) where: Base-Base interactions energy: -364.016 where: short stacking energy: -140.371 Base-Backbone interact. energy: -0.757 local terms energy: -149.107646 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -497.938983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.938983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.938983 (E_RNA) where: Base-Base interactions energy: -355.062 where: short stacking energy: -142.214 Base-Backbone interact. energy: -0.102 local terms energy: -142.775044 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -495.001703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.001703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.001703 (E_RNA) where: Base-Base interactions energy: -363.787 where: short stacking energy: -140.261 Base-Backbone interact. energy: -0.497 local terms energy: -130.718329 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -45.726 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: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -483.758685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.758685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.758685 (E_RNA) where: Base-Base interactions energy: -358.004 where: short stacking energy: -132.898 Base-Backbone interact. energy: -0.517 local terms energy: -125.346993 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -126.365937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.365937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.365937 (E_RNA) where: Base-Base interactions energy: -44.234 where: short stacking energy: -35.860 Base-Backbone interact. energy: -0.436 local terms energy: -81.696615 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -4.556 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: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -554.547787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.547787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.547787 (E_RNA) where: Base-Base interactions energy: -402.113 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.319 local terms energy: -152.355962 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -546.064145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.064145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.064145 (E_RNA) where: Base-Base interactions energy: -384.523 where: short stacking energy: -153.643 Base-Backbone interact. energy: -0.002 local terms energy: -161.539577 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -535.783814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.783814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.783814 (E_RNA) where: Base-Base interactions energy: -385.794 where: short stacking energy: -151.285 Base-Backbone interact. energy: -0.003 local terms energy: -149.987323 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -45.795 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: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -529.352446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.352446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.352446 (E_RNA) where: Base-Base interactions energy: -372.752 where: short stacking energy: -146.045 Base-Backbone interact. energy: -0.002 local terms energy: -156.597773 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -49.756 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: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -525.038756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.038756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.038756 (E_RNA) where: Base-Base interactions energy: -372.573 where: short stacking energy: -146.204 Base-Backbone interact. energy: -0.001 local terms energy: -152.723785 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -522.259236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.259236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.259236 (E_RNA) where: Base-Base interactions energy: -373.921 where: short stacking energy: -144.382 Base-Backbone interact. energy: 0.352 local terms energy: -148.690149 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -515.559276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.559276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.559276 (E_RNA) where: Base-Base interactions energy: -373.933 where: short stacking energy: -152.145 Base-Backbone interact. energy: -0.001 local terms energy: -141.625307 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -45.074 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: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -491.902940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.902940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.902940 (E_RNA) where: Base-Base interactions energy: -356.662 where: short stacking energy: -137.211 Base-Backbone interact. energy: -0.106 local terms energy: -135.135079 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -475.187566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.187566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.187566 (E_RNA) where: Base-Base interactions energy: -340.918 where: short stacking energy: -134.315 Base-Backbone interact. energy: 0.416 local terms energy: -134.685512 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -129.443660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.443660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.443660 (E_RNA) where: Base-Base interactions energy: -41.258 where: short stacking energy: -29.925 Base-Backbone interact. energy: 1.699 local terms energy: -89.885025 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: 3.578 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: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -545.805959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.805959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.805959 (E_RNA) where: Base-Base interactions energy: -379.929 where: short stacking energy: -146.997 Base-Backbone interact. energy: -0.036 local terms energy: -166.791626 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -552.124025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.124025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.124025 (E_RNA) where: Base-Base interactions energy: -395.667 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.001 local terms energy: -156.456111 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -50.429 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: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -538.964649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.964649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.964649 (E_RNA) where: Base-Base interactions energy: -380.351 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.002 local terms energy: -158.611739 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -47.712 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: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -544.454033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.454033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.454033 (E_RNA) where: Base-Base interactions energy: -390.994 where: short stacking energy: -150.161 Base-Backbone interact. energy: -0.004 local terms energy: -153.456623 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -534.673882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.673882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.673882 (E_RNA) where: Base-Base interactions energy: -386.920 where: short stacking energy: -145.632 Base-Backbone interact. energy: -0.524 local terms energy: -147.304165 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -520.342702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.342702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.342702 (E_RNA) where: Base-Base interactions energy: -370.702 where: short stacking energy: -145.921 Base-Backbone interact. energy: -0.293 local terms energy: -149.347351 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -47.922 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: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -498.324039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.324039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.324039 (E_RNA) where: Base-Base interactions energy: -354.428 where: short stacking energy: -139.552 Base-Backbone interact. energy: -0.005 local terms energy: -143.890674 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -42.072 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: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -493.492271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.492271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.492271 (E_RNA) where: Base-Base interactions energy: -346.264 where: short stacking energy: -138.486 Base-Backbone interact. energy: -0.175 local terms energy: -147.053272 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -471.751948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.751948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.751948 (E_RNA) where: Base-Base interactions energy: -338.222 where: short stacking energy: -130.915 Base-Backbone interact. energy: -0.196 local terms energy: -133.333968 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -40.101 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: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -124.800887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.800887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.800887 (E_RNA) where: Base-Base interactions energy: -51.154 where: short stacking energy: -37.948 Base-Backbone interact. energy: 0.165 local terms energy: -74.633592 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: 0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -555.382126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.382126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.382126 (E_RNA) where: Base-Base interactions energy: -394.578 where: short stacking energy: -159.480 Base-Backbone interact. energy: -0.002 local terms energy: -160.801657 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -47.748 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: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -533.999392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.999392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.999392 (E_RNA) where: Base-Base interactions energy: -380.609 where: short stacking energy: -148.792 Base-Backbone interact. energy: -0.392 local terms energy: -153.979937 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -523.813940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.813940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.813940 (E_RNA) where: Base-Base interactions energy: -375.851 where: short stacking energy: -146.492 Base-Backbone interact. energy: 0.471 local terms energy: -148.530443 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -539.048100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.048100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.048100 (E_RNA) where: Base-Base interactions energy: -383.670 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.001 local terms energy: -155.376839 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -531.549672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.549672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.549672 (E_RNA) where: Base-Base interactions energy: -381.297 where: short stacking energy: -147.263 Base-Backbone interact. energy: -0.006 local terms energy: -150.246080 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.338 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: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -516.442307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.442307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.442307 (E_RNA) where: Base-Base interactions energy: -378.092 where: short stacking energy: -142.955 Base-Backbone interact. energy: -0.112 local terms energy: -138.237705 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -44.222 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: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -503.294721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.294721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.294721 (E_RNA) where: Base-Base interactions energy: -368.696 where: short stacking energy: -144.991 Base-Backbone interact. energy: -0.023 local terms energy: -134.575454 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -43.748 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: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -504.653253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.653253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.653253 (E_RNA) where: Base-Base interactions energy: -360.122 where: short stacking energy: -140.724 Base-Backbone interact. energy: -0.003 local terms energy: -144.527870 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -459.520837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.520837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.520837 (E_RNA) where: Base-Base interactions energy: -336.095 where: short stacking energy: -126.882 Base-Backbone interact. energy: -0.021 local terms energy: -123.405534 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -120.681363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.681363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.681363 (E_RNA) where: Base-Base interactions energy: -36.760 where: short stacking energy: -24.044 Base-Backbone interact. energy: -1.710 local terms energy: -82.211226 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -1.872 tors. eta vs tors. theta energy: 5.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -558.781178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.781178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.781178 (E_RNA) where: Base-Base interactions energy: -392.523 where: short stacking energy: -157.739 Base-Backbone interact. energy: -0.000 local terms energy: -166.258227 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -534.736153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.736153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.736153 (E_RNA) where: Base-Base interactions energy: -377.217 where: short stacking energy: -148.886 Base-Backbone interact. energy: -0.184 local terms energy: -157.335794 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -43.115 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: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -547.639106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.639106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.639106 (E_RNA) where: Base-Base interactions energy: -385.028 where: short stacking energy: -152.455 Base-Backbone interact. energy: -1.065 local terms energy: -161.546367 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -45.567 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: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -537.840035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.840035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.840035 (E_RNA) where: Base-Base interactions energy: -385.909 where: short stacking energy: -152.778 Base-Backbone interact. energy: -0.003 local terms energy: -151.927897 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -524.532911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.532911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.532911 (E_RNA) where: Base-Base interactions energy: -373.134 where: short stacking energy: -144.451 Base-Backbone interact. energy: 1.070 local terms energy: -152.468627 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -47.326 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: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -493.878679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.878679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.878679 (E_RNA) where: Base-Base interactions energy: -358.383 where: short stacking energy: -136.893 Base-Backbone interact. energy: -0.030 local terms energy: -135.465847 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -41.983 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: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -505.816618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.816618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.816618 (E_RNA) where: Base-Base interactions energy: -359.974 where: short stacking energy: -138.779 Base-Backbone interact. energy: -0.297 local terms energy: -145.545536 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -45.278 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: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -493.072524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.072524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.072524 (E_RNA) where: Base-Base interactions energy: -350.913 where: short stacking energy: -136.512 Base-Backbone interact. energy: -0.211 local terms energy: -141.948496 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -460.227927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.227927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.227927 (E_RNA) where: Base-Base interactions energy: -341.104 where: short stacking energy: -134.108 Base-Backbone interact. energy: -0.280 local terms energy: -118.843747 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -38.013 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: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -125.428275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.428275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.428275 (E_RNA) where: Base-Base interactions energy: -39.334 where: short stacking energy: -34.296 Base-Backbone interact. energy: -0.621 local terms energy: -85.568359 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: 2.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -562.244116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.244116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.244116 (E_RNA) where: Base-Base interactions energy: -398.708 where: short stacking energy: -159.576 Base-Backbone interact. energy: 0.022 local terms energy: -163.558695 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -49.755 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: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -539.729184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.729184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.729184 (E_RNA) where: Base-Base interactions energy: -380.382 where: short stacking energy: -149.661 Base-Backbone interact. energy: -0.005 local terms energy: -159.342242 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -46.649 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: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -542.838746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.838746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.838746 (E_RNA) where: Base-Base interactions energy: -389.742 where: short stacking energy: -152.357 Base-Backbone interact. energy: -0.026 local terms energy: -153.070188 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -48.005 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: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -529.495492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.495492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.495492 (E_RNA) where: Base-Base interactions energy: -378.196 where: short stacking energy: -146.678 Base-Backbone interact. energy: -0.249 local terms energy: -151.050873 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -46.566 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: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -523.373910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.373910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.373910 (E_RNA) where: Base-Base interactions energy: -371.714 where: short stacking energy: -142.347 Base-Backbone interact. energy: -1.269 local terms energy: -150.390142 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -501.609271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.609271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.609271 (E_RNA) where: Base-Base interactions energy: -353.983 where: short stacking energy: -140.995 Base-Backbone interact. energy: -0.003 local terms energy: -147.622575 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -504.734842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.734842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.734842 (E_RNA) where: Base-Base interactions energy: -358.726 where: short stacking energy: -141.542 Base-Backbone interact. energy: -0.026 local terms energy: -145.983272 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -43.726 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: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -505.706860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.706860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.706860 (E_RNA) where: Base-Base interactions energy: -354.693 where: short stacking energy: -138.811 Base-Backbone interact. energy: -0.016 local terms energy: -151.633733 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -474.579714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.579714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.579714 (E_RNA) where: Base-Base interactions energy: -341.103 where: short stacking energy: -134.989 Base-Backbone interact. energy: -0.005 local terms energy: -133.472388 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -44.538 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: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -138.607158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.607158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.607158 (E_RNA) where: Base-Base interactions energy: -51.648 where: short stacking energy: -32.810 Base-Backbone interact. energy: 3.680 local terms energy: -90.638789 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: 0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -554.773756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.773756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.773756 (E_RNA) where: Base-Base interactions energy: -390.064 where: short stacking energy: -156.369 Base-Backbone interact. energy: -0.003 local terms energy: -164.706036 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -46.144 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: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -546.678466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.678466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.678466 (E_RNA) where: Base-Base interactions energy: -387.709 where: short stacking energy: -153.617 Base-Backbone interact. energy: -0.008 local terms energy: -158.961069 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -535.686536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.686536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.686536 (E_RNA) where: Base-Base interactions energy: -381.378 where: short stacking energy: -152.269 Base-Backbone interact. energy: -0.001 local terms energy: -154.307883 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -47.854 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: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -518.536658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.536658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.536658 (E_RNA) where: Base-Base interactions energy: -375.480 where: short stacking energy: -145.240 Base-Backbone interact. energy: 0.142 local terms energy: -144.055735 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -530.832071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.832071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.832071 (E_RNA) where: Base-Base interactions energy: -389.467 where: short stacking energy: -150.472 Base-Backbone interact. energy: -0.022 local terms energy: -141.342915 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -49.665 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: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -527.447044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.447044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.447044 (E_RNA) where: Base-Base interactions energy: -378.240 where: short stacking energy: -149.988 Base-Backbone interact. energy: -0.012 local terms energy: -149.194783 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -48.116 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: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -521.369814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.369814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.369814 (E_RNA) where: Base-Base interactions energy: -377.013 where: short stacking energy: -142.823 Base-Backbone interact. energy: -0.020 local terms energy: -144.337209 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -47.975 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: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -486.446590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.446590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.446590 (E_RNA) where: Base-Base interactions energy: -357.026 where: short stacking energy: -130.741 Base-Backbone interact. energy: -0.153 local terms energy: -129.267948 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -39.220 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: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -495.856287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.856287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.856287 (E_RNA) where: Base-Base interactions energy: -359.431 where: short stacking energy: -140.671 Base-Backbone interact. energy: -0.215 local terms energy: -136.742537 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -125.868218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.868218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.868218 (E_RNA) where: Base-Base interactions energy: -33.535 where: short stacking energy: -29.567 Base-Backbone interact. energy: 0.560 local terms energy: -92.892986 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: 2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -555.755143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.755143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.755143 (E_RNA) where: Base-Base interactions energy: -386.695 where: short stacking energy: -154.597 Base-Backbone interact. energy: -0.632 local terms energy: -168.427640 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -548.859155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.859155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.859155 (E_RNA) where: Base-Base interactions energy: -386.345 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.298 local terms energy: -162.215651 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -47.827 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: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -532.091496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.091496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.091496 (E_RNA) where: Base-Base interactions energy: -373.960 where: short stacking energy: -137.353 Base-Backbone interact. energy: -0.311 local terms energy: -157.820532 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -526.566665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.566665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.566665 (E_RNA) where: Base-Base interactions energy: -379.291 where: short stacking energy: -146.650 Base-Backbone interact. energy: -0.004 local terms energy: -147.271235 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -43.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -512.006806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.006806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.006806 (E_RNA) where: Base-Base interactions energy: -380.413 where: short stacking energy: -150.705 Base-Backbone interact. energy: -0.191 local terms energy: -131.402469 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -46.559 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: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -521.994690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.994690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.994690 (E_RNA) where: Base-Base interactions energy: -385.165 where: short stacking energy: -150.432 Base-Backbone interact. energy: -0.082 local terms energy: -136.748224 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -43.742 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: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -495.919624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.919624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.919624 (E_RNA) where: Base-Base interactions energy: -368.467 where: short stacking energy: -139.634 Base-Backbone interact. energy: 4.376 local terms energy: -132.568365 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -504.348419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.348419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.348419 (E_RNA) where: Base-Base interactions energy: -369.071 where: short stacking energy: -142.911 Base-Backbone interact. energy: -0.003 local terms energy: -135.274569 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -484.556451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.556451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.556451 (E_RNA) where: Base-Base interactions energy: -354.564 where: short stacking energy: -141.587 Base-Backbone interact. energy: -0.002 local terms energy: -131.129063 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -115.795331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.795331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.795331 (E_RNA) where: Base-Base interactions energy: -43.256 where: short stacking energy: -27.220 Base-Backbone interact. energy: -0.633 local terms energy: -71.906277 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -5.587 tors. eta vs tors. theta energy: 5.633 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: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -561.632524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.632524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.632524 (E_RNA) where: Base-Base interactions energy: -394.211 where: short stacking energy: -157.695 Base-Backbone interact. energy: 1.010 local terms energy: -168.431854 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -51.857 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: 273 Temperature: 0.950000 Total energy: -548.061934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.061934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.061934 (E_RNA) where: Base-Base interactions energy: -395.390 where: short stacking energy: -153.399 Base-Backbone interact. energy: -0.040 local terms energy: -152.632291 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -544.287241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.287241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.287241 (E_RNA) where: Base-Base interactions energy: -394.994 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.000 local terms energy: -149.293079 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -49.181 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: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -521.962811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.962811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.962811 (E_RNA) where: Base-Base interactions energy: -368.844 where: short stacking energy: -142.762 Base-Backbone interact. energy: -0.001 local terms energy: -153.118367 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -528.707094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.707094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.707094 (E_RNA) where: Base-Base interactions energy: -377.680 where: short stacking energy: -155.281 Base-Backbone interact. energy: -0.003 local terms energy: -151.024362 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -520.918150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.918150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.918150 (E_RNA) where: Base-Base interactions energy: -377.434 where: short stacking energy: -146.102 Base-Backbone interact. energy: -0.001 local terms energy: -143.482448 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -46.397 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: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -514.494413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.494413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.494413 (E_RNA) where: Base-Base interactions energy: -371.046 where: short stacking energy: -149.068 Base-Backbone interact. energy: -0.006 local terms energy: -143.442513 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -41.229 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: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -486.381313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.381313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.381313 (E_RNA) where: Base-Base interactions energy: -354.914 where: short stacking energy: -130.742 Base-Backbone interact. energy: -0.085 local terms energy: -131.382022 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -479.631439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.631439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.631439 (E_RNA) where: Base-Base interactions energy: -345.083 where: short stacking energy: -131.259 Base-Backbone interact. energy: -0.519 local terms energy: -134.029309 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -44.376 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: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -137.949592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.949592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.949592 (E_RNA) where: Base-Base interactions energy: -57.236 where: short stacking energy: -45.647 Base-Backbone interact. energy: -2.569 local terms energy: -78.144555 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -7.041 tors. eta vs tors. theta energy: 0.810 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: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -560.821040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.821040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.821040 (E_RNA) where: Base-Base interactions energy: -393.053 where: short stacking energy: -160.338 Base-Backbone interact. energy: -0.519 local terms energy: -167.249435 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -51.376 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: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -545.382300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.382300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.382300 (E_RNA) where: Base-Base interactions energy: -392.542 where: short stacking energy: -152.689 Base-Backbone interact. energy: -0.003 local terms energy: -152.837199 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -48.031 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: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -538.604072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.604072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.604072 (E_RNA) where: Base-Base interactions energy: -379.903 where: short stacking energy: -149.561 Base-Backbone interact. energy: -0.011 local terms energy: -158.689799 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -46.928 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: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -534.344948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.344948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.344948 (E_RNA) where: Base-Base interactions energy: -376.706 where: short stacking energy: -147.515 Base-Backbone interact. energy: -0.001 local terms energy: -157.637738 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -46.582 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: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -520.048572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.048572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.048572 (E_RNA) where: Base-Base interactions energy: -373.357 where: short stacking energy: -145.386 Base-Backbone interact. energy: -0.010 local terms energy: -146.681734 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -517.243839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.243839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.243839 (E_RNA) where: Base-Base interactions energy: -381.591 where: short stacking energy: -143.017 Base-Backbone interact. energy: 0.372 local terms energy: -136.069048 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -508.984977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.984977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.984977 (E_RNA) where: Base-Base interactions energy: -362.955 where: short stacking energy: -147.045 Base-Backbone interact. energy: -0.011 local terms energy: -146.018446 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -48.202 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: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -515.764750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.764750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.764750 (E_RNA) where: Base-Base interactions energy: -374.850 where: short stacking energy: -148.436 Base-Backbone interact. energy: -0.002 local terms energy: -140.913014 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -45.102 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: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -460.095450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.095450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.095450 (E_RNA) where: Base-Base interactions energy: -329.773 where: short stacking energy: -125.606 Base-Backbone interact. energy: 0.600 local terms energy: -130.922366 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -39.219 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: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -137.454771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.454771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.454771 (E_RNA) where: Base-Base interactions energy: -67.076 where: short stacking energy: -27.080 Base-Backbone interact. energy: 1.775 local terms energy: -72.497598 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: 8.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -555.582878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.582878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.582878 (E_RNA) where: Base-Base interactions energy: -399.148 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.001 local terms energy: -156.433216 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -51.303 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: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -558.640881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.640881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.640881 (E_RNA) where: Base-Base interactions energy: -391.661 where: short stacking energy: -158.564 Base-Backbone interact. energy: -0.001 local terms energy: -166.979507 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -51.706 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: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -538.957656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.957656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.957656 (E_RNA) where: Base-Base interactions energy: -379.492 where: short stacking energy: -147.525 Base-Backbone interact. energy: -0.064 local terms energy: -159.402004 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -44.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -531.253520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.253520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.253520 (E_RNA) where: Base-Base interactions energy: -372.062 where: short stacking energy: -143.381 Base-Backbone interact. energy: -0.010 local terms energy: -159.181665 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -519.779650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.779650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.779650 (E_RNA) where: Base-Base interactions energy: -376.253 where: short stacking energy: -147.822 Base-Backbone interact. energy: -0.034 local terms energy: -143.492537 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -42.812 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: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -513.331793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.331793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.331793 (E_RNA) where: Base-Base interactions energy: -366.921 where: short stacking energy: -141.135 Base-Backbone interact. energy: -0.002 local terms energy: -146.408422 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -48.428 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: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -508.787210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.787210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.787210 (E_RNA) where: Base-Base interactions energy: -363.592 where: short stacking energy: -136.239 Base-Backbone interact. energy: -0.177 local terms energy: -145.018592 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -505.293182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.293182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.293182 (E_RNA) where: Base-Base interactions energy: -356.673 where: short stacking energy: -138.464 Base-Backbone interact. energy: -0.043 local terms energy: -148.577035 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -43.587 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: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -456.584246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.584246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.584246 (E_RNA) where: Base-Base interactions energy: -338.171 where: short stacking energy: -135.110 Base-Backbone interact. energy: -0.727 local terms energy: -117.686970 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -133.576154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.576154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.576154 (E_RNA) where: Base-Base interactions energy: -54.838 where: short stacking energy: -36.176 Base-Backbone interact. energy: -0.124 local terms energy: -79.369587 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: 2.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -557.857885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.857885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.857885 (E_RNA) where: Base-Base interactions energy: -389.088 where: short stacking energy: -154.738 Base-Backbone interact. energy: -0.013 local terms energy: -168.756996 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -558.124804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.124804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.124804 (E_RNA) where: Base-Base interactions energy: -391.776 where: short stacking energy: -154.163 Base-Backbone interact. energy: -0.185 local terms energy: -166.163966 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -51.831 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: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -538.413786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.413786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.413786 (E_RNA) where: Base-Base interactions energy: -382.124 where: short stacking energy: -150.965 Base-Backbone interact. energy: -0.172 local terms energy: -156.117588 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -47.147 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: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -530.971218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.971218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.971218 (E_RNA) where: Base-Base interactions energy: -382.682 where: short stacking energy: -144.857 Base-Backbone interact. energy: -0.108 local terms energy: -148.181117 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -512.036272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.036272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.036272 (E_RNA) where: Base-Base interactions energy: -369.315 where: short stacking energy: -140.529 Base-Backbone interact. energy: 0.240 local terms energy: -142.961244 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -43.436 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: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -506.338756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.338756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.338756 (E_RNA) where: Base-Base interactions energy: -365.278 where: short stacking energy: -146.639 Base-Backbone interact. energy: 0.010 local terms energy: -141.071301 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -48.009 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: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -520.134075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.134075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.134075 (E_RNA) where: Base-Base interactions energy: -373.190 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.004 local terms energy: -146.940188 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -47.015 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: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -511.608722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.608722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.608722 (E_RNA) where: Base-Base interactions energy: -370.492 where: short stacking energy: -145.167 Base-Backbone interact. energy: -0.047 local terms energy: -141.069994 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -43.249 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: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -467.057186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.057186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.057186 (E_RNA) where: Base-Base interactions energy: -334.218 where: short stacking energy: -127.210 Base-Backbone interact. energy: -0.044 local terms energy: -132.794304 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -41.226 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: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -122.563919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.563919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.563919 (E_RNA) where: Base-Base interactions energy: -50.606 where: short stacking energy: -26.332 Base-Backbone interact. energy: 0.800 local terms energy: -72.758068 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -4.757 tors. eta vs tors. theta energy: 1.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -552.506741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.506741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.506741 (E_RNA) where: Base-Base interactions energy: -396.835 where: short stacking energy: -159.840 Base-Backbone interact. energy: -0.001 local terms energy: -155.670361 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -552.931801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.931801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.931801 (E_RNA) where: Base-Base interactions energy: -387.904 where: short stacking energy: -148.543 Base-Backbone interact. energy: -0.002 local terms energy: -165.025563 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -537.673768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.673768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.673768 (E_RNA) where: Base-Base interactions energy: -376.355 where: short stacking energy: -148.227 Base-Backbone interact. energy: -0.001 local terms energy: -161.317598 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -48.397 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: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -533.817403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.817403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.817403 (E_RNA) where: Base-Base interactions energy: -385.717 where: short stacking energy: -149.501 Base-Backbone interact. energy: -0.105 local terms energy: -147.995609 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -46.369 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: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -529.953576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.953576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.953576 (E_RNA) where: Base-Base interactions energy: -381.551 where: short stacking energy: -146.981 Base-Backbone interact. energy: -0.041 local terms energy: -148.510339 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -520.243029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.243029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.243029 (E_RNA) where: Base-Base interactions energy: -365.125 where: short stacking energy: -132.928 Base-Backbone interact. energy: 1.016 local terms energy: -156.133987 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -502.709551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.709551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.709551 (E_RNA) where: Base-Base interactions energy: -361.966 where: short stacking energy: -142.734 Base-Backbone interact. energy: -0.116 local terms energy: -140.628007 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -520.743482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.743482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.743482 (E_RNA) where: Base-Base interactions energy: -361.494 where: short stacking energy: -138.684 Base-Backbone interact. energy: -0.038 local terms energy: -159.211194 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -43.864 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: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -486.140495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.140495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.140495 (E_RNA) where: Base-Base interactions energy: -347.844 where: short stacking energy: -133.556 Base-Backbone interact. energy: -0.098 local terms energy: -138.197897 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -42.719 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: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -124.568230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.568230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.568230 (E_RNA) where: Base-Base interactions energy: -40.176 where: short stacking energy: -32.327 Base-Backbone interact. energy: 1.347 local terms energy: -86.921612 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -16.937 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: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -559.161822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.161822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.161822 (E_RNA) where: Base-Base interactions energy: -400.676 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.020 local terms energy: -158.706855 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -545.473647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.473647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.473647 (E_RNA) where: Base-Base interactions energy: -385.003 where: short stacking energy: -149.494 Base-Backbone interact. energy: -0.002 local terms energy: -160.610818 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -552.617849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.617849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.617849 (E_RNA) where: Base-Base interactions energy: -395.034 where: short stacking energy: -154.325 Base-Backbone interact. energy: -0.002 local terms energy: -157.581646 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -51.036 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: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -527.097766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.097766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.097766 (E_RNA) where: Base-Base interactions energy: -382.403 where: short stacking energy: -148.634 Base-Backbone interact. energy: -0.080 local terms energy: -144.614415 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -44.364 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: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -523.072648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.072648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.072648 (E_RNA) where: Base-Base interactions energy: -375.225 where: short stacking energy: -139.441 Base-Backbone interact. energy: 1.011 local terms energy: -148.858174 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -45.155 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: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -525.164771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.164771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.164771 (E_RNA) where: Base-Base interactions energy: -373.087 where: short stacking energy: -150.675 Base-Backbone interact. energy: -0.042 local terms energy: -152.306925 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -515.682159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.682159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.682159 (E_RNA) where: Base-Base interactions energy: -365.668 where: short stacking energy: -143.583 Base-Backbone interact. energy: -0.975 local terms energy: -149.038923 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -44.364 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: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -493.166851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.166851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.166851 (E_RNA) where: Base-Base interactions energy: -351.138 where: short stacking energy: -139.545 Base-Backbone interact. energy: -0.038 local terms energy: -141.991074 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -43.357 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: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -491.986973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.986973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.986973 (E_RNA) where: Base-Base interactions energy: -359.766 where: short stacking energy: -134.233 Base-Backbone interact. energy: 1.160 local terms energy: -133.381354 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -144.261533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.261533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.261533 (E_RNA) where: Base-Base interactions energy: -72.049 where: short stacking energy: -38.853 Base-Backbone interact. energy: -0.919 local terms energy: -72.100449 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -1.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -558.802353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.802353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.802353 (E_RNA) where: Base-Base interactions energy: -403.100 where: short stacking energy: -154.506 Base-Backbone interact. energy: -0.042 local terms energy: -155.660888 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -48.422 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: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -552.245155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.245155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.245155 (E_RNA) where: Base-Base interactions energy: -394.213 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.000 local terms energy: -158.031918 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -557.013591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.013591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.013591 (E_RNA) where: Base-Base interactions energy: -397.231 where: short stacking energy: -155.905 Base-Backbone interact. energy: -0.001 local terms energy: -159.781772 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -49.666 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: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -538.959105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.959105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.959105 (E_RNA) where: Base-Base interactions energy: -375.910 where: short stacking energy: -149.173 Base-Backbone interact. energy: -0.314 local terms energy: -162.734824 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.215 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: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -523.617073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.617073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.617073 (E_RNA) where: Base-Base interactions energy: -378.007 where: short stacking energy: -152.326 Base-Backbone interact. energy: -0.001 local terms energy: -145.609689 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -510.247937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.247937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.247937 (E_RNA) where: Base-Base interactions energy: -361.153 where: short stacking energy: -138.975 Base-Backbone interact. energy: -0.006 local terms energy: -149.089226 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -44.426 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: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -506.212289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.212289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.212289 (E_RNA) where: Base-Base interactions energy: -375.894 where: short stacking energy: -146.999 Base-Backbone interact. energy: -0.004 local terms energy: -132.690372 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.376 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -492.654549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.654549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.654549 (E_RNA) where: Base-Base interactions energy: -352.655 where: short stacking energy: -133.450 Base-Backbone interact. energy: -0.422 local terms energy: -139.577211 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -40.042 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: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -473.804073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.804073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.804073 (E_RNA) where: Base-Base interactions energy: -345.640 where: short stacking energy: -125.977 Base-Backbone interact. energy: 0.118 local terms energy: -128.649048 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -119.300187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.300187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.300187 (E_RNA) where: Base-Base interactions energy: -31.698 where: short stacking energy: -30.586 Base-Backbone interact. energy: 0.059 local terms energy: -89.222156 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: 0.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -563.645692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.645692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.645692 (E_RNA) where: Base-Base interactions energy: -389.817 where: short stacking energy: -154.996 Base-Backbone interact. energy: -0.003 local terms energy: -173.825979 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -50.565 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: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -548.739186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.739186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.739186 (E_RNA) where: Base-Base interactions energy: -391.961 where: short stacking energy: -153.841 Base-Backbone interact. energy: -0.105 local terms energy: -156.673722 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -547.669603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.669603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.669603 (E_RNA) where: Base-Base interactions energy: -385.653 where: short stacking energy: -149.963 Base-Backbone interact. energy: -0.029 local terms energy: -161.987564 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -49.319 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: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -532.529164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.529164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.529164 (E_RNA) where: Base-Base interactions energy: -384.357 where: short stacking energy: -150.850 Base-Backbone interact. energy: -0.008 local terms energy: -148.165046 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -522.054910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.054910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.054910 (E_RNA) where: Base-Base interactions energy: -371.215 where: short stacking energy: -145.044 Base-Backbone interact. energy: -0.052 local terms energy: -150.787845 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -529.762840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.762840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.762840 (E_RNA) where: Base-Base interactions energy: -378.890 where: short stacking energy: -145.912 Base-Backbone interact. energy: -0.012 local terms energy: -150.860969 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -45.561 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: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -511.061090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.061090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.061090 (E_RNA) where: Base-Base interactions energy: -362.663 where: short stacking energy: -145.071 Base-Backbone interact. energy: -0.004 local terms energy: -148.393343 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -486.200394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.200394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.200394 (E_RNA) where: Base-Base interactions energy: -350.572 where: short stacking energy: -140.949 Base-Backbone interact. energy: -0.021 local terms energy: -135.628156 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -461.787812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.787812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.787812 (E_RNA) where: Base-Base interactions energy: -329.519 where: short stacking energy: -131.992 Base-Backbone interact. energy: 2.221 local terms energy: -134.490333 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -143.276738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.276738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.276738 (E_RNA) where: Base-Base interactions energy: -70.193 where: short stacking energy: -44.795 Base-Backbone interact. energy: -0.881 local terms energy: -72.202459 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: 0.570 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: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -554.463406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.463406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.463406 (E_RNA) where: Base-Base interactions energy: -397.562 where: short stacking energy: -154.866 Base-Backbone interact. energy: -0.485 local terms energy: -156.416704 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -49.536 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: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -549.923635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.923635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.923635 (E_RNA) where: Base-Base interactions energy: -390.129 where: short stacking energy: -157.575 Base-Backbone interact. energy: -0.248 local terms energy: -159.546532 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -49.903 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: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -551.266057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.266057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.266057 (E_RNA) where: Base-Base interactions energy: -389.714 where: short stacking energy: -154.719 Base-Backbone interact. energy: -0.076 local terms energy: -161.475764 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -47.011 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: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -527.695816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.695816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.695816 (E_RNA) where: Base-Base interactions energy: -383.024 where: short stacking energy: -144.500 Base-Backbone interact. energy: -0.230 local terms energy: -144.442130 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -46.401 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: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -528.367088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.367088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.367088 (E_RNA) where: Base-Base interactions energy: -377.283 where: short stacking energy: -149.989 Base-Backbone interact. energy: -0.009 local terms energy: -151.074362 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -45.435 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: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -502.082273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.082273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.082273 (E_RNA) where: Base-Base interactions energy: -371.941 where: short stacking energy: -143.378 Base-Backbone interact. energy: -0.067 local terms energy: -132.671232 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.597 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -513.046905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.046905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.046905 (E_RNA) where: Base-Base interactions energy: -373.948 where: short stacking energy: -146.086 Base-Backbone interact. energy: -0.080 local terms energy: -139.018269 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -483.949973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.949973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.949973 (E_RNA) where: Base-Base interactions energy: -348.210 where: short stacking energy: -132.121 Base-Backbone interact. energy: 0.753 local terms energy: -136.493151 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -37.811 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: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -453.735443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.735443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.735443 (E_RNA) where: Base-Base interactions energy: -322.829 where: short stacking energy: -126.983 Base-Backbone interact. energy: 1.929 local terms energy: -132.835753 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -127.945389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.945389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.945389 (E_RNA) where: Base-Base interactions energy: -52.640 where: short stacking energy: -30.666 Base-Backbone interact. energy: -0.834 local terms energy: -74.470925 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: 4.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -556.457577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.457577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.457577 (E_RNA) where: Base-Base interactions energy: -394.111 where: short stacking energy: -151.097 Base-Backbone interact. energy: -0.019 local terms energy: -162.327218 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -46.538 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: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -547.894578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.894578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.894578 (E_RNA) where: Base-Base interactions energy: -383.959 where: short stacking energy: -151.518 Base-Backbone interact. energy: -0.238 local terms energy: -164.351130 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -543.902041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.902041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.902041 (E_RNA) where: Base-Base interactions energy: -387.544 where: short stacking energy: -151.484 Base-Backbone interact. energy: -1.255 local terms energy: -155.313457 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -521.145317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.145317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.145317 (E_RNA) where: Base-Base interactions energy: -377.030 where: short stacking energy: -142.071 Base-Backbone interact. energy: -0.028 local terms energy: -144.087423 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -42.472 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: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -537.268821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.268821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.268821 (E_RNA) where: Base-Base interactions energy: -380.761 where: short stacking energy: -150.229 Base-Backbone interact. energy: -0.001 local terms energy: -156.506990 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -48.385 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: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -515.647166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.647166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.647166 (E_RNA) where: Base-Base interactions energy: -368.833 where: short stacking energy: -141.977 Base-Backbone interact. energy: -0.058 local terms energy: -146.756412 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -44.559 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: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -515.488872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.488872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.488872 (E_RNA) where: Base-Base interactions energy: -371.565 where: short stacking energy: -145.449 Base-Backbone interact. energy: -0.317 local terms energy: -143.903163 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -490.829163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.829163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.829163 (E_RNA) where: Base-Base interactions energy: -356.155 where: short stacking energy: -135.382 Base-Backbone interact. energy: -0.010 local terms energy: -136.239754 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -452.520344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.520344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.520344 (E_RNA) where: Base-Base interactions energy: -330.836 where: short stacking energy: -118.156 Base-Backbone interact. energy: -0.229 local terms energy: -121.455606 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -38.915 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: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -123.604221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.604221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.604221 (E_RNA) where: Base-Base interactions energy: -37.096 where: short stacking energy: -35.523 Base-Backbone interact. energy: -0.320 local terms energy: -86.188118 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -4.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -565.317421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.317421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.317421 (E_RNA) where: Base-Base interactions energy: -403.916 where: short stacking energy: -160.597 Base-Backbone interact. energy: -0.826 local terms energy: -160.575339 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -541.051378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.051378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.051378 (E_RNA) where: Base-Base interactions energy: -392.332 where: short stacking energy: -149.940 Base-Backbone interact. energy: -0.339 local terms energy: -148.381296 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -47.175 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: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -544.425274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.425274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.425274 (E_RNA) where: Base-Base interactions energy: -388.629 where: short stacking energy: -156.697 Base-Backbone interact. energy: -0.003 local terms energy: -156.497093 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -537.425391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.425391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.425391 (E_RNA) where: Base-Base interactions energy: -377.922 where: short stacking energy: -145.308 Base-Backbone interact. energy: -0.002 local terms energy: -159.501380 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -525.864871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.864871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.864871 (E_RNA) where: Base-Base interactions energy: -375.617 where: short stacking energy: -141.429 Base-Backbone interact. energy: -0.280 local terms energy: -149.968308 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -43.996 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: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -523.098874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.098874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.098874 (E_RNA) where: Base-Base interactions energy: -371.679 where: short stacking energy: -138.005 Base-Backbone interact. energy: -0.001 local terms energy: -151.419292 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -46.417 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: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -507.732765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.732765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.732765 (E_RNA) where: Base-Base interactions energy: -366.263 where: short stacking energy: -137.650 Base-Backbone interact. energy: 0.210 local terms energy: -141.680378 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -43.593 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: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -505.279019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.279019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.279019 (E_RNA) where: Base-Base interactions energy: -371.494 where: short stacking energy: -134.926 Base-Backbone interact. energy: -0.003 local terms energy: -133.781945 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -467.000015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.000015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.000015 (E_RNA) where: Base-Base interactions energy: -340.739 where: short stacking energy: -128.322 Base-Backbone interact. energy: -0.038 local terms energy: -126.223463 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -116.425700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.425700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.425700 (E_RNA) where: Base-Base interactions energy: -38.829 where: short stacking energy: -38.829 Base-Backbone interact. energy: -0.241 local terms energy: -81.153140 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: 1.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.797 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -561.454890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.454890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.454890 (E_RNA) where: Base-Base interactions energy: -397.067 where: short stacking energy: -158.998 Base-Backbone interact. energy: -1.015 local terms energy: -163.372706 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -50.695 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: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -555.931998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.931998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.931998 (E_RNA) where: Base-Base interactions energy: -395.623 where: short stacking energy: -153.117 Base-Backbone interact. energy: -0.001 local terms energy: -160.307761 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -46.488 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: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -537.972319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.972319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.972319 (E_RNA) where: Base-Base interactions energy: -379.294 where: short stacking energy: -150.391 Base-Backbone interact. energy: -0.001 local terms energy: -159.002478 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -527.320202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.320202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.320202 (E_RNA) where: Base-Base interactions energy: -373.097 where: short stacking energy: -142.477 Base-Backbone interact. energy: -0.011 local terms energy: -154.589572 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -531.090513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.090513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.090513 (E_RNA) where: Base-Base interactions energy: -382.484 where: short stacking energy: -150.251 Base-Backbone interact. energy: -0.073 local terms energy: -148.534072 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -47.754 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: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -515.112724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.112724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.112724 (E_RNA) where: Base-Base interactions energy: -368.027 where: short stacking energy: -137.639 Base-Backbone interact. energy: -0.001 local terms energy: -147.085325 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -46.093 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: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -521.520193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.520193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.520193 (E_RNA) where: Base-Base interactions energy: -367.354 where: short stacking energy: -150.407 Base-Backbone interact. energy: -0.022 local terms energy: -154.143951 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -503.464362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.464362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.464362 (E_RNA) where: Base-Base interactions energy: -363.515 where: short stacking energy: -140.414 Base-Backbone interact. energy: 0.238 local terms energy: -140.188211 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -44.009 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: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -461.598920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.598920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.598920 (E_RNA) where: Base-Base interactions energy: -339.983 where: short stacking energy: -135.237 Base-Backbone interact. energy: 1.534 local terms energy: -123.150505 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -121.754943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.754943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.754943 (E_RNA) where: Base-Base interactions energy: -51.845 where: short stacking energy: -29.961 Base-Backbone interact. energy: 0.000 local terms energy: -69.910022 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -15.175 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: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -557.607753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.607753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.607753 (E_RNA) where: Base-Base interactions energy: -386.383 where: short stacking energy: -146.586 Base-Backbone interact. energy: -0.114 local terms energy: -171.110662 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -545.677321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.677321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.677321 (E_RNA) where: Base-Base interactions energy: -380.295 where: short stacking energy: -151.835 Base-Backbone interact. energy: -0.002 local terms energy: -165.381168 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -47.926 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: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -542.528784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.528784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.528784 (E_RNA) where: Base-Base interactions energy: -394.155 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.049 local terms energy: -148.324337 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -536.621690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.621690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.621690 (E_RNA) where: Base-Base interactions energy: -379.972 where: short stacking energy: -148.677 Base-Backbone interact. energy: -0.191 local terms energy: -156.784362 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -538.767495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.767495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.767495 (E_RNA) where: Base-Base interactions energy: -377.765 where: short stacking energy: -148.395 Base-Backbone interact. energy: -0.084 local terms energy: -160.917948 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -520.542977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.542977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.542977 (E_RNA) where: Base-Base interactions energy: -362.104 where: short stacking energy: -140.295 Base-Backbone interact. energy: -0.039 local terms energy: -158.400062 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -49.691 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: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -507.032752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.032752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.032752 (E_RNA) where: Base-Base interactions energy: -365.646 where: short stacking energy: -143.342 Base-Backbone interact. energy: -0.267 local terms energy: -141.120474 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -504.497655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.497655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.497655 (E_RNA) where: Base-Base interactions energy: -362.288 where: short stacking energy: -141.612 Base-Backbone interact. energy: -0.008 local terms energy: -142.201541 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -497.969363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.969363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.969363 (E_RNA) where: Base-Base interactions energy: -361.228 where: short stacking energy: -145.376 Base-Backbone interact. energy: -0.063 local terms energy: -136.678884 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -140.434455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.434455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.434455 (E_RNA) where: Base-Base interactions energy: -53.659 where: short stacking energy: -33.110 Base-Backbone interact. energy: 0.205 local terms energy: -86.981163 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -4.633 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: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -558.834236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.834236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.834236 (E_RNA) where: Base-Base interactions energy: -396.448 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.332 local terms energy: -162.054909 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -50.981 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: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -547.171761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.171761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.171761 (E_RNA) where: Base-Base interactions energy: -386.406 where: short stacking energy: -150.947 Base-Backbone interact. energy: -0.300 local terms energy: -160.465269 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -46.721 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: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -547.170662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.170662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.170662 (E_RNA) where: Base-Base interactions energy: -383.604 where: short stacking energy: -149.784 Base-Backbone interact. energy: -0.065 local terms energy: -163.501912 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -538.772203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.772203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.772203 (E_RNA) where: Base-Base interactions energy: -383.389 where: short stacking energy: -153.092 Base-Backbone interact. energy: -0.000 local terms energy: -155.382987 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -48.329 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: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -520.876782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.876782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.876782 (E_RNA) where: Base-Base interactions energy: -364.483 where: short stacking energy: -142.560 Base-Backbone interact. energy: -0.080 local terms energy: -156.313631 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -45.294 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: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -529.512924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.512924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.512924 (E_RNA) where: Base-Base interactions energy: -374.139 where: short stacking energy: -148.584 Base-Backbone interact. energy: -0.001 local terms energy: -156.008707 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -502.552221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.552221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.552221 (E_RNA) where: Base-Base interactions energy: -359.519 where: short stacking energy: -142.745 Base-Backbone interact. energy: -0.010 local terms energy: -143.023478 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -44.045 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: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -491.212815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.212815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.212815 (E_RNA) where: Base-Base interactions energy: -347.703 where: short stacking energy: -134.849 Base-Backbone interact. energy: -0.009 local terms energy: -143.945800 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -485.648318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.648318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.648318 (E_RNA) where: Base-Base interactions energy: -358.676 where: short stacking energy: -133.180 Base-Backbone interact. energy: -0.098 local terms energy: -126.874154 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -134.685894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.685894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.685894 (E_RNA) where: Base-Base interactions energy: -47.961 where: short stacking energy: -30.243 Base-Backbone interact. energy: -0.395 local terms energy: -86.330207 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: 0.003 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: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -558.266701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.266701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.266701 (E_RNA) where: Base-Base interactions energy: -393.035 where: short stacking energy: -155.352 Base-Backbone interact. energy: -0.004 local terms energy: -165.877555 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -549.280407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.280407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.280407 (E_RNA) where: Base-Base interactions energy: -389.336 where: short stacking energy: -152.600 Base-Backbone interact. energy: -0.002 local terms energy: -159.941675 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -542.548788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.548788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.548788 (E_RNA) where: Base-Base interactions energy: -386.653 where: short stacking energy: -155.371 Base-Backbone interact. energy: -0.001 local terms energy: -155.894344 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -525.663963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.663963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.663963 (E_RNA) where: Base-Base interactions energy: -378.973 where: short stacking energy: -150.971 Base-Backbone interact. energy: -0.011 local terms energy: -146.680100 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -527.939910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.939910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.939910 (E_RNA) where: Base-Base interactions energy: -371.668 where: short stacking energy: -142.569 Base-Backbone interact. energy: -0.003 local terms energy: -156.268634 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -49.354 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: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -521.038953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.038953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.038953 (E_RNA) where: Base-Base interactions energy: -380.167 where: short stacking energy: -152.663 Base-Backbone interact. energy: -0.156 local terms energy: -140.715849 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -45.769 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: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -508.812208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.812208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.812208 (E_RNA) where: Base-Base interactions energy: -358.112 where: short stacking energy: -135.495 Base-Backbone interact. energy: -0.005 local terms energy: -150.694910 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -45.573 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: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -499.147482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.147482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.147482 (E_RNA) where: Base-Base interactions energy: -355.793 where: short stacking energy: -128.980 Base-Backbone interact. energy: -0.175 local terms energy: -143.178708 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -44.044 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: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -434.829160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.829160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.829160 (E_RNA) where: Base-Base interactions energy: -307.923 where: short stacking energy: -110.423 Base-Backbone interact. energy: -0.175 local terms energy: -127.003512 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -33.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -125.262293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.262293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.262293 (E_RNA) where: Base-Base interactions energy: -42.663 where: short stacking energy: -29.979 Base-Backbone interact. energy: -0.771 local terms energy: -81.828565 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -553.148474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.148474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.148474 (E_RNA) where: Base-Base interactions energy: -384.093 where: short stacking energy: -150.369 Base-Backbone interact. energy: -0.001 local terms energy: -169.054560 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -545.608475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.608475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.608475 (E_RNA) where: Base-Base interactions energy: -390.012 where: short stacking energy: -153.121 Base-Backbone interact. energy: -0.007 local terms energy: -155.961536 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -542.275396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.275396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.275396 (E_RNA) where: Base-Base interactions energy: -387.029 where: short stacking energy: -153.320 Base-Backbone interact. energy: -0.577 local terms energy: -154.669122 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -530.995164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.995164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.995164 (E_RNA) where: Base-Base interactions energy: -382.109 where: short stacking energy: -146.780 Base-Backbone interact. energy: -0.059 local terms energy: -148.827673 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -533.180993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.180993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.180993 (E_RNA) where: Base-Base interactions energy: -385.671 where: short stacking energy: -150.916 Base-Backbone interact. energy: -0.404 local terms energy: -147.105998 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -48.079 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: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -514.363796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.363796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.363796 (E_RNA) where: Base-Base interactions energy: -358.467 where: short stacking energy: -139.034 Base-Backbone interact. energy: -0.157 local terms energy: -155.739613 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -40.712 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: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -515.217774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.217774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.217774 (E_RNA) where: Base-Base interactions energy: -381.280 where: short stacking energy: -147.479 Base-Backbone interact. energy: 0.235 local terms energy: -134.172022 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -491.787790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.787790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.787790 (E_RNA) where: Base-Base interactions energy: -362.078 where: short stacking energy: -136.113 Base-Backbone interact. energy: -0.100 local terms energy: -129.609950 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -43.332 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: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -460.403013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.403013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.403013 (E_RNA) where: Base-Base interactions energy: -328.971 where: short stacking energy: -131.581 Base-Backbone interact. energy: -0.047 local terms energy: -131.385739 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -132.951474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.951474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.951474 (E_RNA) where: Base-Base interactions energy: -46.303 where: short stacking energy: -36.509 Base-Backbone interact. energy: -0.207 local terms energy: -86.441680 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -1.006 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: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -559.875886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.875886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.875886 (E_RNA) where: Base-Base interactions energy: -392.898 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.004 local terms energy: -166.973911 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -48.306 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: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -545.243788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.243788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.243788 (E_RNA) where: Base-Base interactions energy: -392.501 where: short stacking energy: -153.956 Base-Backbone interact. energy: -0.005 local terms energy: -152.737500 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -49.391 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: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -535.520363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.520363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.520363 (E_RNA) where: Base-Base interactions energy: -385.380 where: short stacking energy: -144.791 Base-Backbone interact. energy: -0.015 local terms energy: -150.126142 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -533.424297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.424297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.424297 (E_RNA) where: Base-Base interactions energy: -374.249 where: short stacking energy: -149.427 Base-Backbone interact. energy: -0.306 local terms energy: -159.854048 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -528.770621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.770621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.770621 (E_RNA) where: Base-Base interactions energy: -378.454 where: short stacking energy: -140.316 Base-Backbone interact. energy: -0.209 local terms energy: -150.107748 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -43.026 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: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -511.581016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.581016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.581016 (E_RNA) where: Base-Base interactions energy: -367.669 where: short stacking energy: -146.338 Base-Backbone interact. energy: -0.009 local terms energy: -143.903222 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -44.712 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: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -506.845467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.845467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.845467 (E_RNA) where: Base-Base interactions energy: -372.492 where: short stacking energy: -146.557 Base-Backbone interact. energy: -0.024 local terms energy: -134.329263 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -48.429 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: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -498.749302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.749302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.749302 (E_RNA) where: Base-Base interactions energy: -349.175 where: short stacking energy: -130.624 Base-Backbone interact. energy: -0.157 local terms energy: -149.417080 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -45.470 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: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -449.840341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.840341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.840341 (E_RNA) where: Base-Base interactions energy: -324.684 where: short stacking energy: -119.911 Base-Backbone interact. energy: 0.130 local terms energy: -125.286490 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -38.494 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: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -120.072569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.072569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.072569 (E_RNA) where: Base-Base interactions energy: -29.293 where: short stacking energy: -25.733 Base-Backbone interact. energy: -0.262 local terms energy: -90.517227 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -3.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -566.204423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.204423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.204423 (E_RNA) where: Base-Base interactions energy: -396.833 where: short stacking energy: -160.009 Base-Backbone interact. energy: -0.001 local terms energy: -169.370387 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -50.114 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: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -555.724697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.724697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.724697 (E_RNA) where: Base-Base interactions energy: -392.548 where: short stacking energy: -152.986 Base-Backbone interact. energy: -0.041 local terms energy: -163.135512 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -537.923124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.923124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.923124 (E_RNA) where: Base-Base interactions energy: -378.212 where: short stacking energy: -147.687 Base-Backbone interact. energy: -0.017 local terms energy: -159.694223 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -47.810 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: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -543.241427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.241427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.241427 (E_RNA) where: Base-Base interactions energy: -396.319 where: short stacking energy: -153.107 Base-Backbone interact. energy: -0.137 local terms energy: -146.785285 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -45.563 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: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -530.884413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.884413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.884413 (E_RNA) where: Base-Base interactions energy: -383.098 where: short stacking energy: -148.409 Base-Backbone interact. energy: -0.002 local terms energy: -147.784197 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -47.363 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: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -508.356872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.356872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.356872 (E_RNA) where: Base-Base interactions energy: -369.883 where: short stacking energy: -137.822 Base-Backbone interact. energy: -0.001 local terms energy: -138.472740 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -516.127992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.127992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.127992 (E_RNA) where: Base-Base interactions energy: -374.501 where: short stacking energy: -143.108 Base-Backbone interact. energy: -0.383 local terms energy: -141.244601 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -508.730346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.730346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.730346 (E_RNA) where: Base-Base interactions energy: -371.096 where: short stacking energy: -146.307 Base-Backbone interact. energy: -0.491 local terms energy: -137.394307 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -443.347295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.347295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.347295 (E_RNA) where: Base-Base interactions energy: -312.816 where: short stacking energy: -113.642 Base-Backbone interact. energy: 0.183 local terms energy: -130.714725 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -117.069181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.069181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.069181 (E_RNA) where: Base-Base interactions energy: -35.193 where: short stacking energy: -30.880 Base-Backbone interact. energy: 0.631 local terms energy: -82.507894 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -10.131 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: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -562.536010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.536010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.536010 (E_RNA) where: Base-Base interactions energy: -392.958 where: short stacking energy: -155.838 Base-Backbone interact. energy: -0.000 local terms energy: -169.577143 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -548.584660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.584660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.584660 (E_RNA) where: Base-Base interactions energy: -396.294 where: short stacking energy: -152.028 Base-Backbone interact. energy: -0.042 local terms energy: -152.248532 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -548.903324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.903324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.903324 (E_RNA) where: Base-Base interactions energy: -398.866 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.001 local terms energy: -150.037007 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -50.638 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: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -531.463699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.463699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.463699 (E_RNA) where: Base-Base interactions energy: -389.271 where: short stacking energy: -158.676 Base-Backbone interact. energy: -1.029 local terms energy: -141.164242 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -45.029 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: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -526.359158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.359158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.359158 (E_RNA) where: Base-Base interactions energy: -372.376 where: short stacking energy: -142.443 Base-Backbone interact. energy: -0.024 local terms energy: -153.959542 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -46.280 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: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -521.241584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.241584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.241584 (E_RNA) where: Base-Base interactions energy: -367.946 where: short stacking energy: -141.446 Base-Backbone interact. energy: -0.016 local terms energy: -153.279229 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -45.260 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: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -489.729609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.729609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.729609 (E_RNA) where: Base-Base interactions energy: -344.730 where: short stacking energy: -138.905 Base-Backbone interact. energy: -0.024 local terms energy: -144.975604 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -42.686 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: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -500.708270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.708270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.708270 (E_RNA) where: Base-Base interactions energy: -355.726 where: short stacking energy: -136.765 Base-Backbone interact. energy: -0.161 local terms energy: -144.821957 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -43.156 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: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -497.907871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.907871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.907871 (E_RNA) where: Base-Base interactions energy: -364.368 where: short stacking energy: -137.997 Base-Backbone interact. energy: -0.067 local terms energy: -133.619228 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -126.721203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.721203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.721203 (E_RNA) where: Base-Base interactions energy: -38.173 where: short stacking energy: -34.852 Base-Backbone interact. energy: 1.362 local terms energy: -90.534948 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: 7.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -558.046570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.046570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.046570 (E_RNA) where: Base-Base interactions energy: -395.253 where: short stacking energy: -153.801 Base-Backbone interact. energy: -0.001 local terms energy: -162.792838 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -48.440 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: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -552.912782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.912782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.912782 (E_RNA) where: Base-Base interactions energy: -396.589 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.005 local terms energy: -156.318743 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -48.911 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: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -548.970474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.970474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.970474 (E_RNA) where: Base-Base interactions energy: -386.083 where: short stacking energy: -153.497 Base-Backbone interact. energy: -0.073 local terms energy: -162.814290 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -48.234 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: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -540.469582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.469582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.469582 (E_RNA) where: Base-Base interactions energy: -382.069 where: short stacking energy: -147.134 Base-Backbone interact. energy: -0.002 local terms energy: -159.432087 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -525.822502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.822502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.822502 (E_RNA) where: Base-Base interactions energy: -383.180 where: short stacking energy: -147.248 Base-Backbone interact. energy: -0.049 local terms energy: -142.974351 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -511.525745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.525745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.525745 (E_RNA) where: Base-Base interactions energy: -362.123 where: short stacking energy: -138.722 Base-Backbone interact. energy: -0.121 local terms energy: -149.282201 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -41.892 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: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -523.748791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.748791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.748791 (E_RNA) where: Base-Base interactions energy: -386.668 where: short stacking energy: -147.765 Base-Backbone interact. energy: -0.001 local terms energy: -137.821212 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -510.666302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.666302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.666302 (E_RNA) where: Base-Base interactions energy: -370.989 where: short stacking energy: -141.842 Base-Backbone interact. energy: -0.316 local terms energy: -139.361368 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -497.937692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.937692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.937692 (E_RNA) where: Base-Base interactions energy: -361.441 where: short stacking energy: -141.181 Base-Backbone interact. energy: -0.006 local terms energy: -136.490992 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -122.492185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.492185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.492185 (E_RNA) where: Base-Base interactions energy: -40.047 where: short stacking energy: -36.333 Base-Backbone interact. energy: -0.674 local terms energy: -82.541838 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: 1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -554.103097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.103097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.103097 (E_RNA) where: Base-Base interactions energy: -391.743 where: short stacking energy: -155.348 Base-Backbone interact. energy: -0.353 local terms energy: -162.007269 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -554.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.398267 (E_RNA) where: Base-Base interactions energy: -395.136 where: short stacking energy: -152.990 Base-Backbone interact. energy: -0.050 local terms energy: -159.212668 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -49.826 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: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -541.013328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.013328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.013328 (E_RNA) where: Base-Base interactions energy: -392.424 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.007 local terms energy: -148.582330 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -49.782 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: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -536.691658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.691658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.691658 (E_RNA) where: Base-Base interactions energy: -387.845 where: short stacking energy: -153.442 Base-Backbone interact. energy: -0.016 local terms energy: -148.830224 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -49.395 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: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -532.699824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.699824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.699824 (E_RNA) where: Base-Base interactions energy: -383.360 where: short stacking energy: -147.287 Base-Backbone interact. energy: -0.000 local terms energy: -149.537349 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -536.295193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.295193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.295193 (E_RNA) where: Base-Base interactions energy: -377.384 where: short stacking energy: -150.984 Base-Backbone interact. energy: -0.001 local terms energy: -158.909660 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -46.713 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: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -514.462272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.462272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.462272 (E_RNA) where: Base-Base interactions energy: -365.752 where: short stacking energy: -134.856 Base-Backbone interact. energy: 0.179 local terms energy: -148.888987 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -40.657 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: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -500.339464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.339464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.339464 (E_RNA) where: Base-Base interactions energy: -354.619 where: short stacking energy: -133.947 Base-Backbone interact. energy: -0.031 local terms energy: -145.689990 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -45.729 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: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -487.524873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.524873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.524873 (E_RNA) where: Base-Base interactions energy: -358.165 where: short stacking energy: -144.157 Base-Backbone interact. energy: 1.975 local terms energy: -131.334080 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -131.888816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.888816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.888816 (E_RNA) where: Base-Base interactions energy: -47.957 where: short stacking energy: -41.565 Base-Backbone interact. energy: -0.752 local terms energy: -83.179327 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -3.413 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: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -560.835840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.835840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.835840 (E_RNA) where: Base-Base interactions energy: -398.052 where: short stacking energy: -150.996 Base-Backbone interact. energy: 0.880 local terms energy: -163.663332 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -47.083 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: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -545.408786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.408786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.408786 (E_RNA) where: Base-Base interactions energy: -386.485 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.010 local terms energy: -158.913788 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -47.664 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: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -545.121007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.121007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.121007 (E_RNA) where: Base-Base interactions energy: -387.497 where: short stacking energy: -150.980 Base-Backbone interact. energy: -0.280 local terms energy: -157.343812 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -50.090 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: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -530.471449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.471449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.471449 (E_RNA) where: Base-Base interactions energy: -370.536 where: short stacking energy: -153.484 Base-Backbone interact. energy: -0.008 local terms energy: -160.140579 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -530.087123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.087123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.087123 (E_RNA) where: Base-Base interactions energy: -376.675 where: short stacking energy: -142.655 Base-Backbone interact. energy: -0.002 local terms energy: -153.410018 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -46.271 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: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -531.356075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.356075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.356075 (E_RNA) where: Base-Base interactions energy: -372.526 where: short stacking energy: -150.570 Base-Backbone interact. energy: -0.678 local terms energy: -158.151747 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -47.786 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: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -510.646685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.646685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.646685 (E_RNA) where: Base-Base interactions energy: -358.977 where: short stacking energy: -134.741 Base-Backbone interact. energy: -0.109 local terms energy: -151.561425 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -45.508 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: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -498.876786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.876786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.876786 (E_RNA) where: Base-Base interactions energy: -367.734 where: short stacking energy: -145.567 Base-Backbone interact. energy: -0.002 local terms energy: -132.699866 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -486.923460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.923460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.923460 (E_RNA) where: Base-Base interactions energy: -355.430 where: short stacking energy: -131.082 Base-Backbone interact. energy: -0.004 local terms energy: -132.784271 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -122.951190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.951190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.951190 (E_RNA) where: Base-Base interactions energy: -52.561 where: short stacking energy: -30.845 Base-Backbone interact. energy: -0.747 local terms energy: -69.792416 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: 14.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -558.638805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.638805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.638805 (E_RNA) where: Base-Base interactions energy: -389.527 where: short stacking energy: -154.677 Base-Backbone interact. energy: -0.325 local terms energy: -168.786908 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -544.402205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.402205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.402205 (E_RNA) where: Base-Base interactions energy: -386.476 where: short stacking energy: -159.006 Base-Backbone interact. energy: -0.063 local terms energy: -157.863321 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -49.618 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: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -540.701519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.701519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.701519 (E_RNA) where: Base-Base interactions energy: -387.380 where: short stacking energy: -151.905 Base-Backbone interact. energy: 0.924 local terms energy: -154.245488 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -46.655 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: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -533.130486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.130486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.130486 (E_RNA) where: Base-Base interactions energy: -380.970 where: short stacking energy: -148.032 Base-Backbone interact. energy: -0.042 local terms energy: -152.118257 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -524.231505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.231505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.231505 (E_RNA) where: Base-Base interactions energy: -379.968 where: short stacking energy: -146.986 Base-Backbone interact. energy: -0.008 local terms energy: -145.034003 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -508.145321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.145321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.145321 (E_RNA) where: Base-Base interactions energy: -368.271 where: short stacking energy: -138.177 Base-Backbone interact. energy: -0.431 local terms energy: -139.444106 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -496.678812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.678812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.678812 (E_RNA) where: Base-Base interactions energy: -362.329 where: short stacking energy: -140.989 Base-Backbone interact. energy: -0.007 local terms energy: -134.342717 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -514.482817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.482817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.482817 (E_RNA) where: Base-Base interactions energy: -368.343 where: short stacking energy: -145.765 Base-Backbone interact. energy: -0.004 local terms energy: -146.134986 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -447.993694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.993694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.993694 (E_RNA) where: Base-Base interactions energy: -321.389 where: short stacking energy: -116.114 Base-Backbone interact. energy: -0.623 local terms energy: -127.770374 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -123.614304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.614304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.614304 (E_RNA) where: Base-Base interactions energy: -43.220 where: short stacking energy: -20.692 Base-Backbone interact. energy: 0.130 local terms energy: -80.524987 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: 1.817 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: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -550.768148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.768148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.768148 (E_RNA) where: Base-Base interactions energy: -389.554 where: short stacking energy: -151.214 Base-Backbone interact. energy: -0.001 local terms energy: -161.213079 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -553.555615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.555615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.555615 (E_RNA) where: Base-Base interactions energy: -402.013 where: short stacking energy: -160.030 Base-Backbone interact. energy: -0.001 local terms energy: -151.542261 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -49.119 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: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -544.098930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.098930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.098930 (E_RNA) where: Base-Base interactions energy: -387.727 where: short stacking energy: -148.477 Base-Backbone interact. energy: -0.004 local terms energy: -156.367232 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -47.432 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: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -540.032735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.032735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.032735 (E_RNA) where: Base-Base interactions energy: -375.550 where: short stacking energy: -147.089 Base-Backbone interact. energy: 0.131 local terms energy: -164.614134 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -526.045319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.045319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.045319 (E_RNA) where: Base-Base interactions energy: -379.103 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.244 local terms energy: -147.718383 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -522.592689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.592689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.592689 (E_RNA) where: Base-Base interactions energy: -371.871 where: short stacking energy: -148.049 Base-Backbone interact. energy: -0.003 local terms energy: -150.718957 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -491.392216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.392216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.392216 (E_RNA) where: Base-Base interactions energy: -343.951 where: short stacking energy: -131.556 Base-Backbone interact. energy: 0.131 local terms energy: -150.203389 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.632 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -520.932071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.932071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.932071 (E_RNA) where: Base-Base interactions energy: -370.038 where: short stacking energy: -139.787 Base-Backbone interact. energy: -0.001 local terms energy: -150.893290 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -46.197 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: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -473.789192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.789192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.789192 (E_RNA) where: Base-Base interactions energy: -342.121 where: short stacking energy: -131.018 Base-Backbone interact. energy: -0.127 local terms energy: -138.930920 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.390 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -124.118134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.118134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.118134 (E_RNA) where: Base-Base interactions energy: -39.490 where: short stacking energy: -28.417 Base-Backbone interact. energy: -0.941 local terms energy: -83.686941 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: 0.030 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: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -552.151832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.151832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.151832 (E_RNA) where: Base-Base interactions energy: -389.453 where: short stacking energy: -160.156 Base-Backbone interact. energy: -0.021 local terms energy: -162.677962 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -563.693020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.693020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.693020 (E_RNA) where: Base-Base interactions energy: -397.955 where: short stacking energy: -165.521 Base-Backbone interact. energy: -0.000 local terms energy: -165.737101 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -540.989516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.989516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.989516 (E_RNA) where: Base-Base interactions energy: -385.970 where: short stacking energy: -152.093 Base-Backbone interact. energy: -0.000 local terms energy: -155.019026 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -535.347266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.347266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.347266 (E_RNA) where: Base-Base interactions energy: -378.620 where: short stacking energy: -143.916 Base-Backbone interact. energy: -0.082 local terms energy: -156.645580 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -47.322 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: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -524.398027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.398027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.398027 (E_RNA) where: Base-Base interactions energy: -370.894 where: short stacking energy: -145.858 Base-Backbone interact. energy: -0.007 local terms energy: -153.497268 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -45.674 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: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -528.812628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.812628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.812628 (E_RNA) where: Base-Base interactions energy: -377.308 where: short stacking energy: -151.848 Base-Backbone interact. energy: -0.003 local terms energy: -151.501114 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -503.293759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.293759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.293759 (E_RNA) where: Base-Base interactions energy: -367.158 where: short stacking energy: -144.154 Base-Backbone interact. energy: 1.320 local terms energy: -139.832687 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.377 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -495.487408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.487408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.487408 (E_RNA) where: Base-Base interactions energy: -352.898 where: short stacking energy: -139.155 Base-Backbone interact. energy: -0.023 local terms energy: -144.222729 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -477.463092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.463092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.463092 (E_RNA) where: Base-Base interactions energy: -355.346 where: short stacking energy: -136.059 Base-Backbone interact. energy: -0.008 local terms energy: -122.109484 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -41.713 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: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -137.613351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.613351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.613351 (E_RNA) where: Base-Base interactions energy: -61.236 where: short stacking energy: -32.942 Base-Backbone interact. energy: 0.534 local terms energy: -77.270355 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -4.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -547.230441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.230441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.230441 (E_RNA) where: Base-Base interactions energy: -376.609 where: short stacking energy: -144.829 Base-Backbone interact. energy: -0.322 local terms energy: -170.299529 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -47.584 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: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -547.759922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.759922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.759922 (E_RNA) where: Base-Base interactions energy: -387.752 where: short stacking energy: -155.668 Base-Backbone interact. energy: -0.016 local terms energy: -159.991868 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -49.146 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: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -543.131877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.131877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.131877 (E_RNA) where: Base-Base interactions energy: -390.737 where: short stacking energy: -152.691 Base-Backbone interact. energy: -0.619 local terms energy: -151.776335 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -44.558 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: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -535.193298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.193298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.193298 (E_RNA) where: Base-Base interactions energy: -387.921 where: short stacking energy: -154.570 Base-Backbone interact. energy: -0.077 local terms energy: -147.469272 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -531.691989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.691989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.691989 (E_RNA) where: Base-Base interactions energy: -386.135 where: short stacking energy: -150.734 Base-Backbone interact. energy: -0.004 local terms energy: -145.553217 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -513.010309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.010309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.010309 (E_RNA) where: Base-Base interactions energy: -379.507 where: short stacking energy: -145.998 Base-Backbone interact. energy: -0.090 local terms energy: -133.412924 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -494.407430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.407430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.407430 (E_RNA) where: Base-Base interactions energy: -352.544 where: short stacking energy: -141.299 Base-Backbone interact. energy: -0.185 local terms energy: -142.642456 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -494.671330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.671330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.671330 (E_RNA) where: Base-Base interactions energy: -348.730 where: short stacking energy: -144.075 Base-Backbone interact. energy: -0.002 local terms energy: -145.940196 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -49.546 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: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -474.430101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.430101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.430101 (E_RNA) where: Base-Base interactions energy: -350.717 where: short stacking energy: -132.567 Base-Backbone interact. energy: -0.154 local terms energy: -123.559133 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -125.284123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.284123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.284123 (E_RNA) where: Base-Base interactions energy: -42.519 where: short stacking energy: -40.250 Base-Backbone interact. energy: 0.918 local terms energy: -83.683232 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: 0.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -551.574399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.574399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.574399 (E_RNA) where: Base-Base interactions energy: -386.235 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.044 local terms energy: -165.295612 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -52.458 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: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -542.114663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.114663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.114663 (E_RNA) where: Base-Base interactions energy: -389.492 where: short stacking energy: -152.103 Base-Backbone interact. energy: 0.031 local terms energy: -152.652939 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -548.410723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.410723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.410723 (E_RNA) where: Base-Base interactions energy: -389.655 where: short stacking energy: -151.470 Base-Backbone interact. energy: -0.000 local terms energy: -158.755234 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -51.804 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: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -540.997690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.997690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.997690 (E_RNA) where: Base-Base interactions energy: -382.866 where: short stacking energy: -154.424 Base-Backbone interact. energy: -0.017 local terms energy: -158.115673 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -48.796 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: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -532.613314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.613314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.613314 (E_RNA) where: Base-Base interactions energy: -376.696 where: short stacking energy: -148.906 Base-Backbone interact. energy: -0.061 local terms energy: -157.811014 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.955 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -508.737858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.737858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.737858 (E_RNA) where: Base-Base interactions energy: -366.073 where: short stacking energy: -146.735 Base-Backbone interact. energy: -0.012 local terms energy: -142.652923 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -44.174 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: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -514.304653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.304653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.304653 (E_RNA) where: Base-Base interactions energy: -371.948 where: short stacking energy: -143.488 Base-Backbone interact. energy: -0.001 local terms energy: -143.254642 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -497.351772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.351772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.351772 (E_RNA) where: Base-Base interactions energy: -353.519 where: short stacking energy: -134.550 Base-Backbone interact. energy: -0.195 local terms energy: -143.638617 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -492.323114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.323114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.323114 (E_RNA) where: Base-Base interactions energy: -348.606 where: short stacking energy: -129.696 Base-Backbone interact. energy: 0.083 local terms energy: -143.800161 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -132.542949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.542949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.542949 (E_RNA) where: Base-Base interactions energy: -45.374 where: short stacking energy: -29.287 Base-Backbone interact. energy: -0.462 local terms energy: -86.706984 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -3.475 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: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -566.866055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.866055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.866055 (E_RNA) where: Base-Base interactions energy: -400.568 where: short stacking energy: -159.780 Base-Backbone interact. energy: -0.600 local terms energy: -165.697974 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -49.324 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: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -550.691550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.691550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.691550 (E_RNA) where: Base-Base interactions energy: -397.112 where: short stacking energy: -155.785 Base-Backbone interact. energy: -0.083 local terms energy: -153.496563 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -45.803 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: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -535.797023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.797023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.797023 (E_RNA) where: Base-Base interactions energy: -387.511 where: short stacking energy: -149.951 Base-Backbone interact. energy: -0.229 local terms energy: -148.056724 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -46.812 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: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -535.128337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.128337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.128337 (E_RNA) where: Base-Base interactions energy: -391.960 where: short stacking energy: -156.201 Base-Backbone interact. energy: -0.004 local terms energy: -143.830067 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -526.130488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.130488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.130488 (E_RNA) where: Base-Base interactions energy: -373.070 where: short stacking energy: -147.643 Base-Backbone interact. energy: -0.009 local terms energy: -153.093550 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -519.399528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.399528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.399528 (E_RNA) where: Base-Base interactions energy: -370.568 where: short stacking energy: -143.268 Base-Backbone interact. energy: -0.034 local terms energy: -148.797374 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -46.394 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: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -501.082326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.082326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.082326 (E_RNA) where: Base-Base interactions energy: -361.236 where: short stacking energy: -140.159 Base-Backbone interact. energy: -0.003 local terms energy: -139.843426 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -44.847 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: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -507.439810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.439810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.439810 (E_RNA) where: Base-Base interactions energy: -357.141 where: short stacking energy: -136.208 Base-Backbone interact. energy: -0.014 local terms energy: -150.501745 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -486.535034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.535034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.535034 (E_RNA) where: Base-Base interactions energy: -351.912 where: short stacking energy: -135.453 Base-Backbone interact. energy: -0.087 local terms energy: -134.535804 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -125.280166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.280166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.280166 (E_RNA) where: Base-Base interactions energy: -54.983 where: short stacking energy: -34.094 Base-Backbone interact. energy: -0.711 local terms energy: -69.585797 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -549.894171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.894171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.894171 (E_RNA) where: Base-Base interactions energy: -391.031 where: short stacking energy: -159.256 Base-Backbone interact. energy: -0.036 local terms energy: -158.827817 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -47.931 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: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -541.727669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.727669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.727669 (E_RNA) where: Base-Base interactions energy: -381.974 where: short stacking energy: -152.044 Base-Backbone interact. energy: -0.134 local terms energy: -159.619980 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -540.358533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.358533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.358533 (E_RNA) where: Base-Base interactions energy: -386.825 where: short stacking energy: -157.687 Base-Backbone interact. energy: -0.004 local terms energy: -153.764803 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -529.441052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.441052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.441052 (E_RNA) where: Base-Base interactions energy: -388.306 where: short stacking energy: -150.453 Base-Backbone interact. energy: -0.785 local terms energy: -140.349653 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -529.832586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.832586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.832586 (E_RNA) where: Base-Base interactions energy: -380.657 where: short stacking energy: -154.391 Base-Backbone interact. energy: -0.009 local terms energy: -149.166126 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -46.382 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: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -516.362374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.362374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.362374 (E_RNA) where: Base-Base interactions energy: -372.949 where: short stacking energy: -148.668 Base-Backbone interact. energy: -0.048 local terms energy: -143.680986 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -505.371659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.371659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.371659 (E_RNA) where: Base-Base interactions energy: -367.353 where: short stacking energy: -137.049 Base-Backbone interact. energy: -0.002 local terms energy: -138.016868 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -44.033 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: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -500.722931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.722931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.722931 (E_RNA) where: Base-Base interactions energy: -351.881 where: short stacking energy: -125.106 Base-Backbone interact. energy: -0.003 local terms energy: -148.935749 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -473.032095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.032095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.032095 (E_RNA) where: Base-Base interactions energy: -347.081 where: short stacking energy: -126.902 Base-Backbone interact. energy: 1.991 local terms energy: -127.942091 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -37.498 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: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -126.120884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.120884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.120884 (E_RNA) where: Base-Base interactions energy: -41.542 where: short stacking energy: -34.222 Base-Backbone interact. energy: -1.222 local terms energy: -83.357643 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: 0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -550.575116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.575116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.575116 (E_RNA) where: Base-Base interactions energy: -398.068 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.178 local terms energy: -152.329294 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -50.478 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: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -549.965170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.965170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.965170 (E_RNA) where: Base-Base interactions energy: -389.019 where: short stacking energy: -153.848 Base-Backbone interact. energy: -0.001 local terms energy: -161.065861 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -534.712146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.712146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.712146 (E_RNA) where: Base-Base interactions energy: -381.798 where: short stacking energy: -151.062 Base-Backbone interact. energy: -0.056 local terms energy: -152.858501 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -44.709 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: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -526.101284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.101284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.101284 (E_RNA) where: Base-Base interactions energy: -367.723 where: short stacking energy: -142.751 Base-Backbone interact. energy: -0.257 local terms energy: -158.121061 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -530.460348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.460348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.460348 (E_RNA) where: Base-Base interactions energy: -376.728 where: short stacking energy: -156.958 Base-Backbone interact. energy: 0.755 local terms energy: -154.486980 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -519.892765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.892765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.892765 (E_RNA) where: Base-Base interactions energy: -374.080 where: short stacking energy: -149.038 Base-Backbone interact. energy: -0.484 local terms energy: -145.329337 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -43.177 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: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -513.967357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.967357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.967357 (E_RNA) where: Base-Base interactions energy: -372.374 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.168 local terms energy: -141.569028 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -483.636689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.636689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.636689 (E_RNA) where: Base-Base interactions energy: -364.678 where: short stacking energy: -140.940 Base-Backbone interact. energy: -0.034 local terms energy: -118.924634 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -7.906 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -40.699 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: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -482.641768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.641768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.641768 (E_RNA) where: Base-Base interactions energy: -352.011 where: short stacking energy: -133.867 Base-Backbone interact. energy: -0.052 local terms energy: -130.579171 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -122.310679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.310679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.310679 (E_RNA) where: Base-Base interactions energy: -51.889 where: short stacking energy: -40.281 Base-Backbone interact. energy: 3.023 local terms energy: -73.680022 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -11.578 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -0.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -556.740750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.740750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.740750 (E_RNA) where: Base-Base interactions energy: -391.348 where: short stacking energy: -156.100 Base-Backbone interact. energy: -0.026 local terms energy: -165.366526 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -551.843313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.843313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.843313 (E_RNA) where: Base-Base interactions energy: -395.300 where: short stacking energy: -153.467 Base-Backbone interact. energy: -0.404 local terms energy: -156.138817 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -48.876 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: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -526.859074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.859074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.859074 (E_RNA) where: Base-Base interactions energy: -374.519 where: short stacking energy: -145.740 Base-Backbone interact. energy: -0.047 local terms energy: -152.293149 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -47.100 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: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -528.872218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.872218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.872218 (E_RNA) where: Base-Base interactions energy: -383.046 where: short stacking energy: -147.587 Base-Backbone interact. energy: -0.546 local terms energy: -145.280498 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -519.737446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.737446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.737446 (E_RNA) where: Base-Base interactions energy: -360.918 where: short stacking energy: -136.855 Base-Backbone interact. energy: -0.240 local terms energy: -158.579222 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -45.047 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: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -526.954108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.954108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.954108 (E_RNA) where: Base-Base interactions energy: -375.682 where: short stacking energy: -151.861 Base-Backbone interact. energy: -0.293 local terms energy: -150.978580 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -47.778 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: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -505.015702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.015702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.015702 (E_RNA) where: Base-Base interactions energy: -357.876 where: short stacking energy: -138.624 Base-Backbone interact. energy: -0.002 local terms energy: -148.351838 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -514.138117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.138117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.138117 (E_RNA) where: Base-Base interactions energy: -359.823 where: short stacking energy: -140.880 Base-Backbone interact. energy: -0.501 local terms energy: -153.813649 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -48.000 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: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -475.866372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.866372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.866372 (E_RNA) where: Base-Base interactions energy: -341.513 where: short stacking energy: -134.469 Base-Backbone interact. energy: -0.110 local terms energy: -134.242986 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -44.121 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: 303 Temperature: 1.350000 Total energy: -130.124761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.124761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.124761 (E_RNA) where: Base-Base interactions energy: -42.159 where: short stacking energy: -35.414 Base-Backbone interact. energy: -0.661 local terms energy: -87.304256 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: 0.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -556.374911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.374911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.374911 (E_RNA) where: Base-Base interactions energy: -391.000 where: short stacking energy: -154.618 Base-Backbone interact. energy: -0.001 local terms energy: -165.374301 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -549.924098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.924098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.924098 (E_RNA) where: Base-Base interactions energy: -390.300 where: short stacking energy: -154.364 Base-Backbone interact. energy: 1.405 local terms energy: -161.029028 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -553.975695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.975695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.975695 (E_RNA) where: Base-Base interactions energy: -395.764 where: short stacking energy: -155.384 Base-Backbone interact. energy: -0.157 local terms energy: -158.055356 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -533.658731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.658731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.658731 (E_RNA) where: Base-Base interactions energy: -383.983 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.151 local terms energy: -149.524969 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -45.238 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: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -532.029727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.029727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.029727 (E_RNA) where: Base-Base interactions energy: -378.711 where: short stacking energy: -144.514 Base-Backbone interact. energy: -0.165 local terms energy: -153.153414 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -531.065394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.065394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.065394 (E_RNA) where: Base-Base interactions energy: -379.812 where: short stacking energy: -150.930 Base-Backbone interact. energy: -0.006 local terms energy: -151.475052 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -497.022008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.022008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.022008 (E_RNA) where: Base-Base interactions energy: -355.517 where: short stacking energy: -135.236 Base-Backbone interact. energy: -0.014 local terms energy: -142.516055 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -42.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -504.503737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.503737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.503737 (E_RNA) where: Base-Base interactions energy: -367.452 where: short stacking energy: -144.135 Base-Backbone interact. energy: -0.136 local terms energy: -137.021658 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -472.822805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.822805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.822805 (E_RNA) where: Base-Base interactions energy: -353.427 where: short stacking energy: -137.754 Base-Backbone interact. energy: -0.731 local terms energy: -118.664608 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -124.602198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.602198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.602198 (E_RNA) where: Base-Base interactions energy: -48.210 where: short stacking energy: -31.941 Base-Backbone interact. energy: -0.231 local terms energy: -76.161167 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: 8.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -557.630043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.630043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.630043 (E_RNA) where: Base-Base interactions energy: -398.909 where: short stacking energy: -159.344 Base-Backbone interact. energy: -0.001 local terms energy: -158.720492 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -550.890318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.890318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.890318 (E_RNA) where: Base-Base interactions energy: -391.589 where: short stacking energy: -154.284 Base-Backbone interact. energy: -0.877 local terms energy: -158.424355 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -47.365 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: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -539.495162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.495162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.495162 (E_RNA) where: Base-Base interactions energy: -386.381 where: short stacking energy: -153.841 Base-Backbone interact. energy: -0.002 local terms energy: -153.112000 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -527.580311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.580311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.580311 (E_RNA) where: Base-Base interactions energy: -378.980 where: short stacking energy: -149.287 Base-Backbone interact. energy: -0.001 local terms energy: -148.599136 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -46.276 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: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -520.166689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.166689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.166689 (E_RNA) where: Base-Base interactions energy: -369.023 where: short stacking energy: -143.690 Base-Backbone interact. energy: -0.015 local terms energy: -151.129067 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -44.145 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: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -523.955554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.955554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.955554 (E_RNA) where: Base-Base interactions energy: -380.618 where: short stacking energy: -148.902 Base-Backbone interact. energy: -0.002 local terms energy: -143.335292 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -48.149 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: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -521.595331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.595331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.595331 (E_RNA) where: Base-Base interactions energy: -375.511 where: short stacking energy: -148.272 Base-Backbone interact. energy: -0.001 local terms energy: -146.083057 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -46.566 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: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -492.541841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.541841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.541841 (E_RNA) where: Base-Base interactions energy: -351.230 where: short stacking energy: -132.822 Base-Backbone interact. energy: -0.026 local terms energy: -141.286391 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -41.158 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: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -497.982862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.982862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.982862 (E_RNA) where: Base-Base interactions energy: -367.363 where: short stacking energy: -142.787 Base-Backbone interact. energy: -0.081 local terms energy: -130.538630 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -132.383101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.383101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.383101 (E_RNA) where: Base-Base interactions energy: -44.832 where: short stacking energy: -30.913 Base-Backbone interact. energy: -0.777 local terms energy: -86.774169 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: 5.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -547.866536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.866536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.866536 (E_RNA) where: Base-Base interactions energy: -383.224 where: short stacking energy: -148.985 Base-Backbone interact. energy: -0.004 local terms energy: -164.638485 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -45.562 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: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -542.098114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.098114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.098114 (E_RNA) where: Base-Base interactions energy: -385.410 where: short stacking energy: -150.959 Base-Backbone interact. energy: -0.002 local terms energy: -158.006186 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -528.317813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.317813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.317813 (E_RNA) where: Base-Base interactions energy: -383.459 where: short stacking energy: -147.162 Base-Backbone interact. energy: -0.002 local terms energy: -144.856641 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -535.627583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.627583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.627583 (E_RNA) where: Base-Base interactions energy: -385.963 where: short stacking energy: -151.976 Base-Backbone interact. energy: -0.045 local terms energy: -149.619430 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -47.000 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: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -518.081650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.081650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.081650 (E_RNA) where: Base-Base interactions energy: -369.589 where: short stacking energy: -141.726 Base-Backbone interact. energy: -0.200 local terms energy: -148.292971 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -516.666419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.666419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.666419 (E_RNA) where: Base-Base interactions energy: -361.029 where: short stacking energy: -148.055 Base-Backbone interact. energy: -0.025 local terms energy: -157.777462 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.166 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -508.129976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.129976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.129976 (E_RNA) where: Base-Base interactions energy: -366.479 where: short stacking energy: -141.270 Base-Backbone interact. energy: -0.006 local terms energy: -141.644555 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -45.374 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: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -495.129106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.129106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.129106 (E_RNA) where: Base-Base interactions energy: -351.495 where: short stacking energy: -133.378 Base-Backbone interact. energy: -0.299 local terms energy: -143.334481 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -42.830 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: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -495.739888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.739888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.739888 (E_RNA) where: Base-Base interactions energy: -356.748 where: short stacking energy: -137.048 Base-Backbone interact. energy: -0.457 local terms energy: -138.535478 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -43.024 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: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -128.374455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.374455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.374455 (E_RNA) where: Base-Base interactions energy: -43.348 where: short stacking energy: -40.286 Base-Backbone interact. energy: -1.999 local terms energy: -85.590656 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: 6.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.563 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -554.518227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.518227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.518227 (E_RNA) where: Base-Base interactions energy: -394.392 where: short stacking energy: -155.379 Base-Backbone interact. energy: -0.282 local terms energy: -159.844283 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -544.047575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.047575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.047575 (E_RNA) where: Base-Base interactions energy: -386.464 where: short stacking energy: -144.647 Base-Backbone interact. energy: -0.255 local terms energy: -158.063932 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -529.663241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.663241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.663241 (E_RNA) where: Base-Base interactions energy: -376.395 where: short stacking energy: -151.409 Base-Backbone interact. energy: -0.589 local terms energy: -152.679546 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -44.318 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: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -529.325404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.325404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.325404 (E_RNA) where: Base-Base interactions energy: -378.349 where: short stacking energy: -148.718 Base-Backbone interact. energy: -0.010 local terms energy: -150.965926 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -48.123 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: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -528.185846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.185846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.185846 (E_RNA) where: Base-Base interactions energy: -375.690 where: short stacking energy: -151.646 Base-Backbone interact. energy: -0.001 local terms energy: -152.494919 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -522.661762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.661762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.661762 (E_RNA) where: Base-Base interactions energy: -372.022 where: short stacking energy: -140.283 Base-Backbone interact. energy: -0.330 local terms energy: -150.309099 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -46.802 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: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -504.934697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.934697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.934697 (E_RNA) where: Base-Base interactions energy: -367.357 where: short stacking energy: -145.599 Base-Backbone interact. energy: -0.040 local terms energy: -137.537474 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -45.369 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: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -504.420519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.420519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.420519 (E_RNA) where: Base-Base interactions energy: -362.657 where: short stacking energy: -138.955 Base-Backbone interact. energy: -0.477 local terms energy: -142.241276 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -498.041728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.041728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.041728 (E_RNA) where: Base-Base interactions energy: -364.172 where: short stacking energy: -146.477 Base-Backbone interact. energy: -0.003 local terms energy: -135.457087 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -126.239315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.239315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.239315 (E_RNA) where: Base-Base interactions energy: -46.611 where: short stacking energy: -33.096 Base-Backbone interact. energy: 2.149 local terms energy: -84.238723 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: 0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.461 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -573.828272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.828272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.828272 (E_RNA) where: Base-Base interactions energy: -404.948 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.001 local terms energy: -168.879183 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -48.809 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: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -545.446326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.446326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.446326 (E_RNA) where: Base-Base interactions energy: -394.077 where: short stacking energy: -154.700 Base-Backbone interact. energy: -0.002 local terms energy: -151.367482 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -543.468068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.468068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.468068 (E_RNA) where: Base-Base interactions energy: -386.282 where: short stacking energy: -155.982 Base-Backbone interact. energy: -0.054 local terms energy: -157.131555 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.985 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: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -550.181841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.181841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.181841 (E_RNA) where: Base-Base interactions energy: -389.962 where: short stacking energy: -153.093 Base-Backbone interact. energy: -0.630 local terms energy: -159.589843 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -48.519 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: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -523.700983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.700983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.700983 (E_RNA) where: Base-Base interactions energy: -378.491 where: short stacking energy: -139.608 Base-Backbone interact. energy: -0.110 local terms energy: -145.099744 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -46.201 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: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -516.571074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.571074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.571074 (E_RNA) where: Base-Base interactions energy: -368.828 where: short stacking energy: -145.208 Base-Backbone interact. energy: -0.030 local terms energy: -147.713420 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -505.932679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.932679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.932679 (E_RNA) where: Base-Base interactions energy: -370.077 where: short stacking energy: -139.706 Base-Backbone interact. energy: -0.004 local terms energy: -137.830324 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.979 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -496.092996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.092996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.092996 (E_RNA) where: Base-Base interactions energy: -353.945 where: short stacking energy: -142.747 Base-Backbone interact. energy: -0.400 local terms energy: -142.140399 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -508.333114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.333114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.333114 (E_RNA) where: Base-Base interactions energy: -373.346 where: short stacking energy: -138.450 Base-Backbone interact. energy: -0.545 local terms energy: -134.867393 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -129.779714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.779714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.779714 (E_RNA) where: Base-Base interactions energy: -44.235 where: short stacking energy: -29.663 Base-Backbone interact. energy: -0.398 local terms energy: -85.146417 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -0.836 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: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -551.433613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.433613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.433613 (E_RNA) where: Base-Base interactions energy: -396.729 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.038 local terms energy: -154.666926 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -551.197703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.197703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.197703 (E_RNA) where: Base-Base interactions energy: -386.565 where: short stacking energy: -153.977 Base-Backbone interact. energy: -0.162 local terms energy: -164.850312 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -543.133770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.133770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.133770 (E_RNA) where: Base-Base interactions energy: -390.606 where: short stacking energy: -158.972 Base-Backbone interact. energy: -0.005 local terms energy: -152.522717 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -534.208340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.208340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.208340 (E_RNA) where: Base-Base interactions energy: -385.162 where: short stacking energy: -153.830 Base-Backbone interact. energy: -0.240 local terms energy: -148.805567 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -49.835 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: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -529.155661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.155661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.155661 (E_RNA) where: Base-Base interactions energy: -373.455 where: short stacking energy: -139.915 Base-Backbone interact. energy: -0.067 local terms energy: -155.633258 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -46.769 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: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -505.547491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.547491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.547491 (E_RNA) where: Base-Base interactions energy: -354.770 where: short stacking energy: -135.819 Base-Backbone interact. energy: -0.057 local terms energy: -150.720560 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -44.018 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: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -523.048362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.048362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.048362 (E_RNA) where: Base-Base interactions energy: -377.626 where: short stacking energy: -141.803 Base-Backbone interact. energy: -0.164 local terms energy: -145.532568 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -486.938236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.938236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.938236 (E_RNA) where: Base-Base interactions energy: -362.399 where: short stacking energy: -134.473 Base-Backbone interact. energy: -0.162 local terms energy: -124.377771 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -40.846 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: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -507.557200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.557200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.557200 (E_RNA) where: Base-Base interactions energy: -367.962 where: short stacking energy: -145.584 Base-Backbone interact. energy: -0.713 local terms energy: -138.881340 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -127.575738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.575738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.575738 (E_RNA) where: Base-Base interactions energy: -44.491 where: short stacking energy: -26.606 Base-Backbone interact. energy: -0.511 local terms energy: -83.625686 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: 8.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -553.691493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.691493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.691493 (E_RNA) where: Base-Base interactions energy: -393.181 where: short stacking energy: -157.042 Base-Backbone interact. energy: -0.018 local terms energy: -160.492574 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -47.168 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: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -547.857118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.857118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.857118 (E_RNA) where: Base-Base interactions energy: -385.369 where: short stacking energy: -149.968 Base-Backbone interact. energy: -0.413 local terms energy: -162.074243 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -48.494 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: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -536.610927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.610927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.610927 (E_RNA) where: Base-Base interactions energy: -388.259 where: short stacking energy: -153.404 Base-Backbone interact. energy: -0.003 local terms energy: -148.348456 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -530.027092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.027092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.027092 (E_RNA) where: Base-Base interactions energy: -383.593 where: short stacking energy: -149.282 Base-Backbone interact. energy: -0.244 local terms energy: -147.178220 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -532.771953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.771953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.771953 (E_RNA) where: Base-Base interactions energy: -373.954 where: short stacking energy: -139.570 Base-Backbone interact. energy: -0.003 local terms energy: -158.815023 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -523.852241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.852241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.852241 (E_RNA) where: Base-Base interactions energy: -378.258 where: short stacking energy: -145.796 Base-Backbone interact. energy: -0.741 local terms energy: -144.853808 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -505.045775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.045775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.045775 (E_RNA) where: Base-Base interactions energy: -366.475 where: short stacking energy: -145.773 Base-Backbone interact. energy: -0.969 local terms energy: -137.601300 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -45.660 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: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -509.210837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.210837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.210837 (E_RNA) where: Base-Base interactions energy: -359.966 where: short stacking energy: -131.239 Base-Backbone interact. energy: -0.811 local terms energy: -148.434656 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -45.536 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: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -453.794894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.794894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.794894 (E_RNA) where: Base-Base interactions energy: -331.412 where: short stacking energy: -124.512 Base-Backbone interact. energy: -0.327 local terms energy: -122.055355 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -33.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -131.699757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.699757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.699757 (E_RNA) where: Base-Base interactions energy: -65.865 where: short stacking energy: -41.595 Base-Backbone interact. energy: -1.097 local terms energy: -64.738200 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: 1.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -554.590246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.590246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.590246 (E_RNA) where: Base-Base interactions energy: -393.196 where: short stacking energy: -160.526 Base-Backbone interact. energy: -0.157 local terms energy: -161.236903 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -547.208933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.208933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.208933 (E_RNA) where: Base-Base interactions energy: -384.900 where: short stacking energy: -149.920 Base-Backbone interact. energy: -0.013 local terms energy: -162.296083 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -45.708 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: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -541.821578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.821578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.821578 (E_RNA) where: Base-Base interactions energy: -387.018 where: short stacking energy: -150.306 Base-Backbone interact. energy: -0.002 local terms energy: -154.801300 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -48.967 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: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -531.459146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.459146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.459146 (E_RNA) where: Base-Base interactions energy: -388.666 where: short stacking energy: -153.069 Base-Backbone interact. energy: -0.149 local terms energy: -143.287512 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -528.960821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.960821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.960821 (E_RNA) where: Base-Base interactions energy: -373.963 where: short stacking energy: -140.232 Base-Backbone interact. energy: -0.072 local terms energy: -154.926079 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -517.894771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.894771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.894771 (E_RNA) where: Base-Base interactions energy: -369.874 where: short stacking energy: -139.626 Base-Backbone interact. energy: -0.007 local terms energy: -148.500791 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -500.643844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.643844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.643844 (E_RNA) where: Base-Base interactions energy: -367.141 where: short stacking energy: -139.508 Base-Backbone interact. energy: -0.103 local terms energy: -135.826118 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.426 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -508.847037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.847037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.847037 (E_RNA) where: Base-Base interactions energy: -362.225 where: short stacking energy: -144.502 Base-Backbone interact. energy: -0.364 local terms energy: -146.257970 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -47.487 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: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -485.753553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.753553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.753553 (E_RNA) where: Base-Base interactions energy: -346.033 where: short stacking energy: -135.272 Base-Backbone interact. energy: 2.092 local terms energy: -141.812595 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -127.162437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.162437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.162437 (E_RNA) where: Base-Base interactions energy: -54.847 where: short stacking energy: -33.443 Base-Backbone interact. energy: -0.379 local terms energy: -71.935878 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: 4.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -553.151546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.151546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.151546 (E_RNA) where: Base-Base interactions energy: -401.124 where: short stacking energy: -160.352 Base-Backbone interact. energy: -0.002 local terms energy: -152.025535 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -550.440887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.440887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.440887 (E_RNA) where: Base-Base interactions energy: -387.639 where: short stacking energy: -149.736 Base-Backbone interact. energy: -0.002 local terms energy: -163.100975 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -542.850753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.850753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.850753 (E_RNA) where: Base-Base interactions energy: -384.967 where: short stacking energy: -152.299 Base-Backbone interact. energy: -0.017 local terms energy: -157.866329 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -45.314 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: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -536.910045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.910045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.910045 (E_RNA) where: Base-Base interactions energy: -380.555 where: short stacking energy: -146.492 Base-Backbone interact. energy: -0.274 local terms energy: -156.080859 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -45.586 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: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -530.522587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.522587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.522587 (E_RNA) where: Base-Base interactions energy: -365.519 where: short stacking energy: -146.418 Base-Backbone interact. energy: -0.014 local terms energy: -164.989552 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -521.952444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.952444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.952444 (E_RNA) where: Base-Base interactions energy: -368.476 where: short stacking energy: -136.171 Base-Backbone interact. energy: -0.122 local terms energy: -153.354089 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -47.148 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: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -516.238600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.238600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.238600 (E_RNA) where: Base-Base interactions energy: -365.931 where: short stacking energy: -142.313 Base-Backbone interact. energy: -0.016 local terms energy: -150.291474 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -47.303 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: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -482.150481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.150481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.150481 (E_RNA) where: Base-Base interactions energy: -341.421 where: short stacking energy: -135.102 Base-Backbone interact. energy: -0.096 local terms energy: -140.925484 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -504.984296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.984296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.984296 (E_RNA) where: Base-Base interactions energy: -363.840 where: short stacking energy: -138.953 Base-Backbone interact. energy: -0.058 local terms energy: -142.367257 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -120.239784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.239784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.239784 (E_RNA) where: Base-Base interactions energy: -40.221 where: short stacking energy: -30.900 Base-Backbone interact. energy: -0.594 local terms energy: -79.425751 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -0.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -554.186839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.186839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.186839 (E_RNA) where: Base-Base interactions energy: -395.138 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.030 local terms energy: -159.019046 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -44.487 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: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -537.144808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.144808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.144808 (E_RNA) where: Base-Base interactions energy: -383.407 where: short stacking energy: -152.400 Base-Backbone interact. energy: -0.001 local terms energy: -153.736555 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -550.834248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.834248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.834248 (E_RNA) where: Base-Base interactions energy: -398.352 where: short stacking energy: -153.332 Base-Backbone interact. energy: -0.001 local terms energy: -152.481096 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -536.561531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.561531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.561531 (E_RNA) where: Base-Base interactions energy: -386.362 where: short stacking energy: -150.019 Base-Backbone interact. energy: -0.105 local terms energy: -150.094638 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -523.682523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.682523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.682523 (E_RNA) where: Base-Base interactions energy: -374.014 where: short stacking energy: -143.436 Base-Backbone interact. energy: -0.261 local terms energy: -149.406696 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 0.000 (S_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: 313 Temperature: 1.150000 Total energy: -523.819549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.819549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.819549 (E_RNA) where: Base-Base interactions energy: -378.474 where: short stacking energy: -147.566 Base-Backbone interact. energy: -0.010 local terms energy: -145.335234 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -506.645398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.645398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.645398 (E_RNA) where: Base-Base interactions energy: -363.460 where: short stacking energy: -138.735 Base-Backbone interact. energy: -0.126 local terms energy: -143.059534 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -46.164 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: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -489.479730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.479730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.479730 (E_RNA) where: Base-Base interactions energy: -352.189 where: short stacking energy: -131.411 Base-Backbone interact. energy: -0.372 local terms energy: -137.063948 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -484.614093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.614093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.614093 (E_RNA) where: Base-Base interactions energy: -361.889 where: short stacking energy: -141.852 Base-Backbone interact. energy: -0.912 local terms energy: -121.813302 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -41.383 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: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -123.756834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.756834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.756834 (E_RNA) where: Base-Base interactions energy: -31.213 where: short stacking energy: -29.738 Base-Backbone interact. energy: -0.789 local terms energy: -91.754660 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: 0.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -549.309362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.309362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.309362 (E_RNA) where: Base-Base interactions energy: -394.092 where: short stacking energy: -159.641 Base-Backbone interact. energy: -0.450 local terms energy: -155.573476 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -547.181893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.181893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.181893 (E_RNA) where: Base-Base interactions energy: -393.037 where: short stacking energy: -151.871 Base-Backbone interact. energy: -0.030 local terms energy: -154.114771 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -46.164 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: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -547.657625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.657625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.657625 (E_RNA) where: Base-Base interactions energy: -385.304 where: short stacking energy: -151.735 Base-Backbone interact. energy: -0.002 local terms energy: -162.351069 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -49.294 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: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -543.504113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.504113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.504113 (E_RNA) where: Base-Base interactions energy: -389.929 where: short stacking energy: -153.313 Base-Backbone interact. energy: -0.001 local terms energy: -153.574277 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -49.468 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: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -534.771630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.771630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.771630 (E_RNA) where: Base-Base interactions energy: -379.663 where: short stacking energy: -147.039 Base-Backbone interact. energy: -0.370 local terms energy: -154.738818 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -45.498 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: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -513.623446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.623446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.623446 (E_RNA) where: Base-Base interactions energy: -369.180 where: short stacking energy: -146.680 Base-Backbone interact. energy: -0.004 local terms energy: -144.439863 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -506.338165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.338165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.338165 (E_RNA) where: Base-Base interactions energy: -366.919 where: short stacking energy: -140.461 Base-Backbone interact. energy: -0.174 local terms energy: -139.245414 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -42.338 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: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -496.785400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.785400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.785400 (E_RNA) where: Base-Base interactions energy: -361.741 where: short stacking energy: -140.294 Base-Backbone interact. energy: -0.174 local terms energy: -135.425750 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -484.873133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.873133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.873133 (E_RNA) where: Base-Base interactions energy: -339.230 where: short stacking energy: -136.090 Base-Backbone interact. energy: -0.242 local terms energy: -145.401275 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -45.063 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: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -133.467948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.467948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.467948 (E_RNA) where: Base-Base interactions energy: -51.141 where: short stacking energy: -36.302 Base-Backbone interact. energy: -1.523 local terms energy: -80.804502 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -5.897 tors. eta vs tors. theta energy: -6.299 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: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -558.044881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.044881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.044881 (E_RNA) where: Base-Base interactions energy: -392.680 where: short stacking energy: -157.205 Base-Backbone interact. energy: -0.000 local terms energy: -167.373448 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -548.971273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.971273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.971273 (E_RNA) where: Base-Base interactions energy: -393.510 where: short stacking energy: -157.271 Base-Backbone interact. energy: -0.004 local terms energy: -155.457127 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -535.942187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.942187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.942187 (E_RNA) where: Base-Base interactions energy: -382.306 where: short stacking energy: -152.439 Base-Backbone interact. energy: -0.054 local terms energy: -153.637942 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -529.726033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.726033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.726033 (E_RNA) where: Base-Base interactions energy: -379.033 where: short stacking energy: -145.076 Base-Backbone interact. energy: 0.232 local terms energy: -151.023991 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -526.675734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.675734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.675734 (E_RNA) where: Base-Base interactions energy: -373.311 where: short stacking energy: -137.308 Base-Backbone interact. energy: -0.831 local terms energy: -152.533549 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -515.914394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.914394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.914394 (E_RNA) where: Base-Base interactions energy: -373.474 where: short stacking energy: -145.997 Base-Backbone interact. energy: -0.185 local terms energy: -142.255094 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -43.523 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: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -501.072817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.072817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.072817 (E_RNA) where: Base-Base interactions energy: -359.652 where: short stacking energy: -136.582 Base-Backbone interact. energy: -0.100 local terms energy: -141.436287 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -492.494196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.494196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.494196 (E_RNA) where: Base-Base interactions energy: -361.830 where: short stacking energy: -138.053 Base-Backbone interact. energy: -0.038 local terms energy: -130.626215 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -45.789 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: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -487.730945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.730945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.730945 (E_RNA) where: Base-Base interactions energy: -354.047 where: short stacking energy: -132.567 Base-Backbone interact. energy: -0.066 local terms energy: -133.617678 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -37.510 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: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -134.466468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.466468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.466468 (E_RNA) where: Base-Base interactions energy: -54.098 where: short stacking energy: -44.494 Base-Backbone interact. energy: -0.438 local terms energy: -79.930759 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: 2.992 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: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -550.886685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.886685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.886685 (E_RNA) where: Base-Base interactions energy: -394.981 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.003 local terms energy: -156.355598 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -547.919771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.919771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.919771 (E_RNA) where: Base-Base interactions energy: -393.133 where: short stacking energy: -155.679 Base-Backbone interact. energy: -0.748 local terms energy: -154.205304 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -536.405156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.405156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.405156 (E_RNA) where: Base-Base interactions energy: -381.853 where: short stacking energy: -155.446 Base-Backbone interact. energy: -0.018 local terms energy: -154.534128 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -46.509 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: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -530.663417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.663417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.663417 (E_RNA) where: Base-Base interactions energy: -379.584 where: short stacking energy: -144.526 Base-Backbone interact. energy: -0.002 local terms energy: -151.077614 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -530.542980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.542980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.542980 (E_RNA) where: Base-Base interactions energy: -381.552 where: short stacking energy: -154.554 Base-Backbone interact. energy: -0.002 local terms energy: -148.988113 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -46.014 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: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -508.622687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.622687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.622687 (E_RNA) where: Base-Base interactions energy: -374.345 where: short stacking energy: -149.615 Base-Backbone interact. energy: -0.005 local terms energy: -134.272176 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -499.544091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.544091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.544091 (E_RNA) where: Base-Base interactions energy: -352.694 where: short stacking energy: -128.196 Base-Backbone interact. energy: -0.037 local terms energy: -146.813626 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -40.359 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: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -473.118533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.118533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.118533 (E_RNA) where: Base-Base interactions energy: -353.724 where: short stacking energy: -137.905 Base-Backbone interact. energy: -0.284 local terms energy: -119.715129 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -492.231583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.231583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.231583 (E_RNA) where: Base-Base interactions energy: -357.323 where: short stacking energy: -143.246 Base-Backbone interact. energy: 0.256 local terms energy: -136.324533 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -119.711930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.711930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.711930 (E_RNA) where: Base-Base interactions energy: -45.052 where: short stacking energy: -31.768 Base-Backbone interact. energy: 1.676 local terms energy: -76.335616 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: 11.716 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: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -563.731233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.731233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.731233 (E_RNA) where: Base-Base interactions energy: -392.530 where: short stacking energy: -155.578 Base-Backbone interact. energy: -0.036 local terms energy: -171.165245 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -48.782 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: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -560.620986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.620986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.620986 (E_RNA) where: Base-Base interactions energy: -395.465 where: short stacking energy: -152.746 Base-Backbone interact. energy: -0.046 local terms energy: -166.856028 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -536.903207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.903207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.903207 (E_RNA) where: Base-Base interactions energy: -394.256 where: short stacking energy: -151.760 Base-Backbone interact. energy: -0.072 local terms energy: -144.088192 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -525.170336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.170336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.170336 (E_RNA) where: Base-Base interactions energy: -380.205 where: short stacking energy: -148.134 Base-Backbone interact. energy: -0.047 local terms energy: -144.918455 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -528.577209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.577209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.577209 (E_RNA) where: Base-Base interactions energy: -380.407 where: short stacking energy: -150.498 Base-Backbone interact. energy: -0.000 local terms energy: -148.169393 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -507.218145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.218145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.218145 (E_RNA) where: Base-Base interactions energy: -369.420 where: short stacking energy: -144.762 Base-Backbone interact. energy: -0.100 local terms energy: -137.698087 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -42.682 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: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -494.701987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.701987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.701987 (E_RNA) where: Base-Base interactions energy: -366.072 where: short stacking energy: -139.229 Base-Backbone interact. energy: -0.150 local terms energy: -128.480106 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -43.345 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: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -507.755976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.755976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.755976 (E_RNA) where: Base-Base interactions energy: -365.434 where: short stacking energy: -137.938 Base-Backbone interact. energy: -0.120 local terms energy: -142.599518 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -491.842884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.842884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.842884 (E_RNA) where: Base-Base interactions energy: -365.590 where: short stacking energy: -146.725 Base-Backbone interact. energy: -0.181 local terms energy: -126.070972 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -127.785008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.785008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.785008 (E_RNA) where: Base-Base interactions energy: -49.372 where: short stacking energy: -28.492 Base-Backbone interact. energy: 1.381 local terms energy: -80.127671 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: 6.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -554.984590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.984590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.984590 (E_RNA) where: Base-Base interactions energy: -393.917 where: short stacking energy: -154.317 Base-Backbone interact. energy: -0.008 local terms energy: -162.244744 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -547.950002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.950002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.950002 (E_RNA) where: Base-Base interactions energy: -395.430 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.176 local terms energy: -152.703332 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -548.081127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.081127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.081127 (E_RNA) where: Base-Base interactions energy: -384.449 where: short stacking energy: -154.319 Base-Backbone interact. energy: -0.002 local terms energy: -164.968085 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -538.928158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.928158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.928158 (E_RNA) where: Base-Base interactions energy: -384.184 where: short stacking energy: -149.972 Base-Backbone interact. energy: 0.550 local terms energy: -155.293694 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -535.130201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.130201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.130201 (E_RNA) where: Base-Base interactions energy: -374.491 where: short stacking energy: -147.183 Base-Backbone interact. energy: -0.001 local terms energy: -160.638880 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -48.331 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: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -509.196698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.196698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.196698 (E_RNA) where: Base-Base interactions energy: -377.061 where: short stacking energy: -148.489 Base-Backbone interact. energy: -0.019 local terms energy: -132.117471 where: bonds (distance) C4'-P energy: -9.915 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -45.858 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: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -506.182679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.182679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.182679 (E_RNA) where: Base-Base interactions energy: -369.022 where: short stacking energy: -142.102 Base-Backbone interact. energy: -0.405 local terms energy: -138.979727 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.224 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -496.191180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.191180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.191180 (E_RNA) where: Base-Base interactions energy: -359.840 where: short stacking energy: -135.560 Base-Backbone interact. energy: -0.174 local terms energy: -136.457905 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -488.484798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.484798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.484798 (E_RNA) where: Base-Base interactions energy: -342.705 where: short stacking energy: -132.464 Base-Backbone interact. energy: -0.311 local terms energy: -145.468618 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -44.813 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: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -132.738953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.738953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.738953 (E_RNA) where: Base-Base interactions energy: -46.448 where: short stacking energy: -39.479 Base-Backbone interact. energy: -0.236 local terms energy: -86.054940 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -3.254 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: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -549.721409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.721409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.721409 (E_RNA) where: Base-Base interactions energy: -388.862 where: short stacking energy: -157.923 Base-Backbone interact. energy: -0.033 local terms energy: -160.825965 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -47.573 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: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -551.183531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.183531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.183531 (E_RNA) where: Base-Base interactions energy: -395.671 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.037 local terms energy: -155.629693 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -542.847608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.847608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.847608 (E_RNA) where: Base-Base interactions energy: -387.235 where: short stacking energy: -156.195 Base-Backbone interact. energy: -0.003 local terms energy: -155.609842 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -51.633 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: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -543.643968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.643968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.643968 (E_RNA) where: Base-Base interactions energy: -385.460 where: short stacking energy: -154.899 Base-Backbone interact. energy: -0.157 local terms energy: -158.027505 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -47.561 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: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -530.391490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.391490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.391490 (E_RNA) where: Base-Base interactions energy: -382.536 where: short stacking energy: -149.836 Base-Backbone interact. energy: -0.001 local terms energy: -147.854555 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -507.206341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.206341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.206341 (E_RNA) where: Base-Base interactions energy: -360.458 where: short stacking energy: -139.055 Base-Backbone interact. energy: -0.004 local terms energy: -146.817615 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -490.442766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.442766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.442766 (E_RNA) where: Base-Base interactions energy: -357.481 where: short stacking energy: -137.375 Base-Backbone interact. energy: 1.375 local terms energy: -134.336997 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -41.681 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: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -508.641933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.641933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.641933 (E_RNA) where: Base-Base interactions energy: -367.160 where: short stacking energy: -136.938 Base-Backbone interact. energy: -0.009 local terms energy: -141.472229 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -42.199 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: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -501.200399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.200399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.200399 (E_RNA) where: Base-Base interactions energy: -365.540 where: short stacking energy: -141.658 Base-Backbone interact. energy: 0.558 local terms energy: -136.331843 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -132.363714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.363714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.363714 (E_RNA) where: Base-Base interactions energy: -46.124 where: short stacking energy: -19.099 Base-Backbone interact. energy: -0.408 local terms energy: -85.831592 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: 2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -554.840022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.840022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.840022 (E_RNA) where: Base-Base interactions energy: -391.112 where: short stacking energy: -153.966 Base-Backbone interact. energy: -0.120 local terms energy: -163.607882 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -49.419 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: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -541.377985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.377985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.377985 (E_RNA) where: Base-Base interactions energy: -385.072 where: short stacking energy: -143.272 Base-Backbone interact. energy: -0.029 local terms energy: -156.277129 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -47.327 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: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -542.155768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.155768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.155768 (E_RNA) where: Base-Base interactions energy: -381.645 where: short stacking energy: -145.850 Base-Backbone interact. energy: 0.524 local terms energy: -161.035288 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -537.629628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.629628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.629628 (E_RNA) where: Base-Base interactions energy: -378.591 where: short stacking energy: -149.179 Base-Backbone interact. energy: -0.094 local terms energy: -158.944209 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -47.289 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: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -523.388374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.388374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.388374 (E_RNA) where: Base-Base interactions energy: -373.238 where: short stacking energy: -141.400 Base-Backbone interact. energy: -0.029 local terms energy: -150.120526 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -522.784701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.784701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.784701 (E_RNA) where: Base-Base interactions energy: -377.227 where: short stacking energy: -153.436 Base-Backbone interact. energy: -0.001 local terms energy: -145.556526 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -49.670 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: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -514.566835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.566835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.566835 (E_RNA) where: Base-Base interactions energy: -378.340 where: short stacking energy: -150.217 Base-Backbone interact. energy: -0.005 local terms energy: -136.221728 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -44.868 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: 320 Temperature: 1.250000 Total energy: -491.957480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.957480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.957480 (E_RNA) where: Base-Base interactions energy: -347.188 where: short stacking energy: -131.992 Base-Backbone interact. energy: -0.711 local terms energy: -144.057977 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -43.175 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: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -473.873753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.873753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.873753 (E_RNA) where: Base-Base interactions energy: -342.359 where: short stacking energy: -129.561 Base-Backbone interact. energy: -0.522 local terms energy: -130.992475 where: bonds (distance) C4'-P energy: -10.605 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -44.033 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: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -141.326531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.326531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.326531 (E_RNA) where: Base-Base interactions energy: -62.944 where: short stacking energy: -34.482 Base-Backbone interact. energy: -0.567 local terms energy: -77.815330 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: 3.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -551.274837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.274837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.274837 (E_RNA) where: Base-Base interactions energy: -385.599 where: short stacking energy: -154.083 Base-Backbone interact. energy: -0.158 local terms energy: -165.517908 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -50.685 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: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -551.601963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.601963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.601963 (E_RNA) where: Base-Base interactions energy: -392.121 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.287 local terms energy: -159.194403 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -541.328308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.328308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.328308 (E_RNA) where: Base-Base interactions energy: -387.477 where: short stacking energy: -149.722 Base-Backbone interact. energy: -0.041 local terms energy: -153.811266 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -44.843 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: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -528.464591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.464591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.464591 (E_RNA) where: Base-Base interactions energy: -378.380 where: short stacking energy: -147.817 Base-Backbone interact. energy: -0.005 local terms energy: -150.079046 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -520.635516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.635516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.635516 (E_RNA) where: Base-Base interactions energy: -385.415 where: short stacking energy: -150.809 Base-Backbone interact. energy: -0.006 local terms energy: -135.214607 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -517.270977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.270977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.270977 (E_RNA) where: Base-Base interactions energy: -365.472 where: short stacking energy: -140.953 Base-Backbone interact. energy: -0.414 local terms energy: -151.384679 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -508.012848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.012848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.012848 (E_RNA) where: Base-Base interactions energy: -372.451 where: short stacking energy: -152.886 Base-Backbone interact. energy: -0.029 local terms energy: -135.533656 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -47.278 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: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -500.485149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.485149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.485149 (E_RNA) where: Base-Base interactions energy: -352.153 where: short stacking energy: -136.072 Base-Backbone interact. energy: -0.083 local terms energy: -148.249104 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -482.435505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.435505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.435505 (E_RNA) where: Base-Base interactions energy: -347.920 where: short stacking energy: -134.434 Base-Backbone interact. energy: -0.051 local terms energy: -134.464476 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -44.385 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: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -132.652408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.652408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.652408 (E_RNA) where: Base-Base interactions energy: -50.698 where: short stacking energy: -46.318 Base-Backbone interact. energy: -0.734 local terms energy: -81.432452 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -3.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -556.030918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.030918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.030918 (E_RNA) where: Base-Base interactions energy: -389.918 where: short stacking energy: -149.835 Base-Backbone interact. energy: -0.209 local terms energy: -165.904540 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -47.535 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: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -548.050664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.050664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.050664 (E_RNA) where: Base-Base interactions energy: -393.230 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.048 local terms energy: -154.772845 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -47.841 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: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -536.907170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.907170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.907170 (E_RNA) where: Base-Base interactions energy: -378.057 where: short stacking energy: -145.961 Base-Backbone interact. energy: -1.364 local terms energy: -157.485693 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -533.343283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.343283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.343283 (E_RNA) where: Base-Base interactions energy: -378.187 where: short stacking energy: -146.980 Base-Backbone interact. energy: -0.003 local terms energy: -155.166426 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -517.136483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.136483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.136483 (E_RNA) where: Base-Base interactions energy: -376.483 where: short stacking energy: -143.069 Base-Backbone interact. energy: -0.002 local terms energy: -140.651057 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -44.695 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: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -510.054740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.054740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.054740 (E_RNA) where: Base-Base interactions energy: -371.023 where: short stacking energy: -146.325 Base-Backbone interact. energy: -0.001 local terms energy: -139.030038 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -42.211 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: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -510.785475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.785475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.785475 (E_RNA) where: Base-Base interactions energy: -362.002 where: short stacking energy: -140.049 Base-Backbone interact. energy: -0.001 local terms energy: -150.087624 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -478.801058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.801058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.801058 (E_RNA) where: Base-Base interactions energy: -347.562 where: short stacking energy: -133.187 Base-Backbone interact. energy: -0.036 local terms energy: -131.822282 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -478.250967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.250967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.250967 (E_RNA) where: Base-Base interactions energy: -346.877 where: short stacking energy: -138.596 Base-Backbone interact. energy: -0.001 local terms energy: -131.373204 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -45.752 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: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -130.567594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.567594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.567594 (E_RNA) where: Base-Base interactions energy: -37.276 where: short stacking energy: -14.862 Base-Backbone interact. energy: -1.041 local terms energy: -92.250908 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -8.195 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: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -560.118350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.118350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.118350 (E_RNA) where: Base-Base interactions energy: -397.845 where: short stacking energy: -158.581 Base-Backbone interact. energy: -0.000 local terms energy: -162.272790 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -538.620386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.620386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.620386 (E_RNA) where: Base-Base interactions energy: -391.580 where: short stacking energy: -155.501 Base-Backbone interact. energy: -0.001 local terms energy: -147.038878 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -43.728 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: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -543.229063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.229063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.229063 (E_RNA) where: Base-Base interactions energy: -381.685 where: short stacking energy: -152.720 Base-Backbone interact. energy: -0.017 local terms energy: -162.612873 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -540.324319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.324319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.324319 (E_RNA) where: Base-Base interactions energy: -376.194 where: short stacking energy: -145.699 Base-Backbone interact. energy: -1.642 local terms energy: -162.489064 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -47.581 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: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -516.222525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.222525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.222525 (E_RNA) where: Base-Base interactions energy: -363.714 where: short stacking energy: -139.072 Base-Backbone interact. energy: -0.019 local terms energy: -152.638670 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -44.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -509.246850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.246850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.246850 (E_RNA) where: Base-Base interactions energy: -371.569 where: short stacking energy: -141.571 Base-Backbone interact. energy: -0.009 local terms energy: -137.870889 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -521.317549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.317549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.317549 (E_RNA) where: Base-Base interactions energy: -373.062 where: short stacking energy: -148.608 Base-Backbone interact. energy: -0.001 local terms energy: -148.253778 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -48.568 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: 323 Temperature: 1.250000 Total energy: -485.188994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.188994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.188994 (E_RNA) where: Base-Base interactions energy: -349.504 where: short stacking energy: -137.077 Base-Backbone interact. energy: -0.904 local terms energy: -136.017503 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -480.810968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.810968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.810968 (E_RNA) where: Base-Base interactions energy: -347.679 where: short stacking energy: -134.906 Base-Backbone interact. energy: -0.019 local terms energy: -133.436203 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -134.728742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.728742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.728742 (E_RNA) where: Base-Base interactions energy: -51.288 where: short stacking energy: -45.047 Base-Backbone interact. energy: 0.851 local terms energy: -84.291556 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: 0.761 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: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -561.358371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.358371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.358371 (E_RNA) where: Base-Base interactions energy: -397.088 where: short stacking energy: -156.461 Base-Backbone interact. energy: -0.025 local terms energy: -164.391535 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -547.024982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.024982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.024982 (E_RNA) where: Base-Base interactions energy: -383.882 where: short stacking energy: -153.082 Base-Backbone interact. energy: -0.067 local terms energy: -163.075871 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -546.889890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.889890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.889890 (E_RNA) where: Base-Base interactions energy: -389.277 where: short stacking energy: -151.918 Base-Backbone interact. energy: -0.001 local terms energy: -157.611938 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -528.192508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.192508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.192508 (E_RNA) where: Base-Base interactions energy: -376.626 where: short stacking energy: -145.010 Base-Backbone interact. energy: -0.343 local terms energy: -151.224163 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -43.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -520.480430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.480430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.480430 (E_RNA) where: Base-Base interactions energy: -375.749 where: short stacking energy: -148.674 Base-Backbone interact. energy: -0.000 local terms energy: -144.730756 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -516.577745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.577745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.577745 (E_RNA) where: Base-Base interactions energy: -374.866 where: short stacking energy: -144.270 Base-Backbone interact. energy: -0.001 local terms energy: -141.710082 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -507.832885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.832885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.832885 (E_RNA) where: Base-Base interactions energy: -366.745 where: short stacking energy: -141.034 Base-Backbone interact. energy: -0.040 local terms energy: -141.048110 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -41.994 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: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -468.782992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.782992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.782992 (E_RNA) where: Base-Base interactions energy: -342.960 where: short stacking energy: -130.387 Base-Backbone interact. energy: -0.210 local terms energy: -126.231512 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -476.957312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.957312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.957312 (E_RNA) where: Base-Base interactions energy: -332.327 where: short stacking energy: -134.892 Base-Backbone interact. energy: -0.122 local terms energy: -147.992438 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.485 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -121.995275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.995275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.995275 (E_RNA) where: Base-Base interactions energy: -30.021 where: short stacking energy: -27.104 Base-Backbone interact. energy: -0.781 local terms energy: -91.193264 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: 0.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -554.518706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.518706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.518706 (E_RNA) where: Base-Base interactions energy: -390.002 where: short stacking energy: -148.962 Base-Backbone interact. energy: -0.071 local terms energy: -164.446278 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -542.974628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.974628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.974628 (E_RNA) where: Base-Base interactions energy: -385.357 where: short stacking energy: -147.840 Base-Backbone interact. energy: -0.049 local terms energy: -157.567869 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -541.315527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.315527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.315527 (E_RNA) where: Base-Base interactions energy: -372.960 where: short stacking energy: -148.636 Base-Backbone interact. energy: -0.194 local terms energy: -168.161540 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -46.811 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: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -527.206852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.206852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.206852 (E_RNA) where: Base-Base interactions energy: -383.322 where: short stacking energy: -152.168 Base-Backbone interact. energy: -0.001 local terms energy: -150.244135 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -535.034866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.034866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.034866 (E_RNA) where: Base-Base interactions energy: -382.850 where: short stacking energy: -149.456 Base-Backbone interact. energy: -0.240 local terms energy: -151.944945 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -48.048 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: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -513.142816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.142816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.142816 (E_RNA) where: Base-Base interactions energy: -374.532 where: short stacking energy: -146.082 Base-Backbone interact. energy: -0.019 local terms energy: -141.089027 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.497 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -488.446306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.446306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.446306 (E_RNA) where: Base-Base interactions energy: -354.069 where: short stacking energy: -129.590 Base-Backbone interact. energy: -0.004 local terms energy: -134.373371 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -40.846 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: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -485.178841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.178841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.178841 (E_RNA) where: Base-Base interactions energy: -345.213 where: short stacking energy: -124.475 Base-Backbone interact. energy: -0.005 local terms energy: -139.960444 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -455.083960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.083960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.083960 (E_RNA) where: Base-Base interactions energy: -329.231 where: short stacking energy: -125.813 Base-Backbone interact. energy: -0.453 local terms energy: -125.400538 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -38.303 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: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -132.643279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.643279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.643279 (E_RNA) where: Base-Base interactions energy: -67.493 where: short stacking energy: -38.668 Base-Backbone interact. energy: -0.843 local terms energy: -64.307659 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -0.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -547.888655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.888655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.888655 (E_RNA) where: Base-Base interactions energy: -390.555 where: short stacking energy: -154.624 Base-Backbone interact. energy: 0.494 local terms energy: -159.762064 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.934 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -546.674962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.674962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.674962 (E_RNA) where: Base-Base interactions energy: -391.299 where: short stacking energy: -156.310 Base-Backbone interact. energy: -0.003 local terms energy: -155.373312 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -534.040221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.040221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.040221 (E_RNA) where: Base-Base interactions energy: -378.826 where: short stacking energy: -149.748 Base-Backbone interact. energy: -0.053 local terms energy: -155.161554 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -533.188446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.188446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.188446 (E_RNA) where: Base-Base interactions energy: -384.958 where: short stacking energy: -146.395 Base-Backbone interact. energy: -0.020 local terms energy: -148.210051 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -40.893 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: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -527.931493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.931493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.931493 (E_RNA) where: Base-Base interactions energy: -377.579 where: short stacking energy: -149.730 Base-Backbone interact. energy: -0.330 local terms energy: -150.495743 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -515.945194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.945194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.945194 (E_RNA) where: Base-Base interactions energy: -365.557 where: short stacking energy: -136.888 Base-Backbone interact. energy: -0.001 local terms energy: -150.387400 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -44.054 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: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -495.223985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.223985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.223985 (E_RNA) where: Base-Base interactions energy: -347.689 where: short stacking energy: -135.004 Base-Backbone interact. energy: -0.298 local terms energy: -147.237101 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -45.244 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: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -506.291257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.291257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.291257 (E_RNA) where: Base-Base interactions energy: -371.218 where: short stacking energy: -149.365 Base-Backbone interact. energy: -0.050 local terms energy: -135.023858 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -46.215 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: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -473.119320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.119320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.119320 (E_RNA) where: Base-Base interactions energy: -344.695 where: short stacking energy: -141.055 Base-Backbone interact. energy: -0.093 local terms energy: -128.331565 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -41.146 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: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -120.995180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.995180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.995180 (E_RNA) where: Base-Base interactions energy: -57.216 where: short stacking energy: -35.149 Base-Backbone interact. energy: 2.659 local terms energy: -66.973488 where: bonds (distance) C4'-P energy: -6.298 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: 8.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -556.067524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.067524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.067524 (E_RNA) where: Base-Base interactions energy: -395.300 where: short stacking energy: -153.438 Base-Backbone interact. energy: -0.283 local terms energy: -160.484303 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -47.323 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: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -550.963001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.963001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.963001 (E_RNA) where: Base-Base interactions energy: -391.689 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.053 local terms energy: -159.221145 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -541.920543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.920543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.920543 (E_RNA) where: Base-Base interactions energy: -386.481 where: short stacking energy: -148.513 Base-Backbone interact. energy: -0.021 local terms energy: -155.418494 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -531.910360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.910360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.910360 (E_RNA) where: Base-Base interactions energy: -376.950 where: short stacking energy: -146.856 Base-Backbone interact. energy: -0.003 local terms energy: -154.957504 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -523.580857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.580857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.580857 (E_RNA) where: Base-Base interactions energy: -371.677 where: short stacking energy: -143.410 Base-Backbone interact. energy: -0.000 local terms energy: -154.611240 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.708 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -513.403116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.403116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.403116 (E_RNA) where: Base-Base interactions energy: -368.884 where: short stacking energy: -143.850 Base-Backbone interact. energy: -0.063 local terms energy: -144.456247 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -43.784 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: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -509.759709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.759709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.759709 (E_RNA) where: Base-Base interactions energy: -368.594 where: short stacking energy: -144.524 Base-Backbone interact. energy: -0.061 local terms energy: -141.104187 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -42.201 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: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -502.797787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.797787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.797787 (E_RNA) where: Base-Base interactions energy: -349.676 where: short stacking energy: -134.930 Base-Backbone interact. energy: -0.001 local terms energy: -153.121435 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -43.755 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: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -476.092556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.092556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.092556 (E_RNA) where: Base-Base interactions energy: -334.243 where: short stacking energy: -135.372 Base-Backbone interact. energy: -0.052 local terms energy: -141.797468 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -40.267 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: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -126.127950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.127950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.127950 (E_RNA) where: Base-Base interactions energy: -39.426 where: short stacking energy: -31.182 Base-Backbone interact. energy: -0.339 local terms energy: -86.509534 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: 2.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -560.631521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.631521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.631521 (E_RNA) where: Base-Base interactions energy: -403.714 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.007 local terms energy: -156.910556 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -539.893526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.893526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.893526 (E_RNA) where: Base-Base interactions energy: -391.185 where: short stacking energy: -155.329 Base-Backbone interact. energy: 0.053 local terms energy: -148.761879 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -45.297 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: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -541.586704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.586704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.586704 (E_RNA) where: Base-Base interactions energy: -389.836 where: short stacking energy: -149.166 Base-Backbone interact. energy: -0.004 local terms energy: -152.211162 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -529.072283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.072283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.072283 (E_RNA) where: Base-Base interactions energy: -386.921 where: short stacking energy: -148.960 Base-Backbone interact. energy: -0.015 local terms energy: -142.348517 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -510.074727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.074727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.074727 (E_RNA) where: Base-Base interactions energy: -371.891 where: short stacking energy: -148.299 Base-Backbone interact. energy: -0.001 local terms energy: -138.182705 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -519.175593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.175593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.175593 (E_RNA) where: Base-Base interactions energy: -367.750 where: short stacking energy: -148.538 Base-Backbone interact. energy: -0.004 local terms energy: -151.421678 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -509.498254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.498254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.498254 (E_RNA) where: Base-Base interactions energy: -366.967 where: short stacking energy: -137.814 Base-Backbone interact. energy: -0.005 local terms energy: -142.526348 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -43.868 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: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -493.768393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.768393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.768393 (E_RNA) where: Base-Base interactions energy: -364.272 where: short stacking energy: -145.095 Base-Backbone interact. energy: -0.125 local terms energy: -129.371509 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -42.551 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: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -477.338703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.338703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.338703 (E_RNA) where: Base-Base interactions energy: -344.847 where: short stacking energy: -136.694 Base-Backbone interact. energy: -0.293 local terms energy: -132.603103 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -126.716660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.716660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.716660 (E_RNA) where: Base-Base interactions energy: -46.352 where: short stacking energy: -31.245 Base-Backbone interact. energy: -0.714 local terms energy: -79.804946 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: 7.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -554.680678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.680678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.680678 (E_RNA) where: Base-Base interactions energy: -382.735 where: short stacking energy: -147.612 Base-Backbone interact. energy: -0.059 local terms energy: -171.886263 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -49.956 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: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -536.141508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.141508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.141508 (E_RNA) where: Base-Base interactions energy: -383.115 where: short stacking energy: -152.010 Base-Backbone interact. energy: 1.163 local terms energy: -154.317583 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -536.640535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.640535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.640535 (E_RNA) where: Base-Base interactions energy: -386.966 where: short stacking energy: -152.819 Base-Backbone interact. energy: -0.074 local terms energy: -150.493287 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -528.373734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.373734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.373734 (E_RNA) where: Base-Base interactions energy: -378.315 where: short stacking energy: -153.142 Base-Backbone interact. energy: -0.008 local terms energy: -150.050537 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -518.905769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.905769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.905769 (E_RNA) where: Base-Base interactions energy: -371.688 where: short stacking energy: -149.978 Base-Backbone interact. energy: -0.015 local terms energy: -147.717578 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -501.914219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.914219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.914219 (E_RNA) where: Base-Base interactions energy: -358.443 where: short stacking energy: -138.550 Base-Backbone interact. energy: -0.043 local terms energy: -143.428320 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -42.737 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: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -487.762168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.762168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.762168 (E_RNA) where: Base-Base interactions energy: -349.919 where: short stacking energy: -131.287 Base-Backbone interact. energy: 1.115 local terms energy: -138.958460 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -39.208 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: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -505.971110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.971110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.971110 (E_RNA) where: Base-Base interactions energy: -371.498 where: short stacking energy: -143.731 Base-Backbone interact. energy: 2.586 local terms energy: -137.058292 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -44.581 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: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -467.027913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.027913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.027913 (E_RNA) where: Base-Base interactions energy: -345.469 where: short stacking energy: -138.314 Base-Backbone interact. energy: -0.082 local terms energy: -122.074794 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -126.992744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.992744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.992744 (E_RNA) where: Base-Base interactions energy: -40.828 where: short stacking energy: -33.533 Base-Backbone interact. energy: -0.554 local terms energy: -85.610802 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: 0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -554.499089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.499089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.499089 (E_RNA) where: Base-Base interactions energy: -396.864 where: short stacking energy: -154.263 Base-Backbone interact. energy: -0.002 local terms energy: -157.633131 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -47.763 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: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -540.564555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.564555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.564555 (E_RNA) where: Base-Base interactions energy: -383.885 where: short stacking energy: -151.486 Base-Backbone interact. energy: -0.004 local terms energy: -156.675487 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -541.347875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.347875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.347875 (E_RNA) where: Base-Base interactions energy: -389.815 where: short stacking energy: -148.269 Base-Backbone interact. energy: -0.078 local terms energy: -152.716662 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -528.747557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.747557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.747557 (E_RNA) where: Base-Base interactions energy: -386.321 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.005 local terms energy: -142.421408 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -49.417 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: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -523.921092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.921092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.921092 (E_RNA) where: Base-Base interactions energy: -376.870 where: short stacking energy: -148.671 Base-Backbone interact. energy: -0.624 local terms energy: -146.427771 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -46.266 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: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -490.545420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.545420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.545420 (E_RNA) where: Base-Base interactions energy: -354.617 where: short stacking energy: -129.066 Base-Backbone interact. energy: -0.001 local terms energy: -135.926612 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -500.916621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.916621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.916621 (E_RNA) where: Base-Base interactions energy: -353.108 where: short stacking energy: -127.763 Base-Backbone interact. energy: -0.009 local terms energy: -148.815844 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -494.763188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.763188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.763188 (E_RNA) where: Base-Base interactions energy: -355.683 where: short stacking energy: -139.006 Base-Backbone interact. energy: -0.290 local terms energy: -138.790511 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -44.695 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: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -462.549433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.549433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.549433 (E_RNA) where: Base-Base interactions energy: -336.272 where: short stacking energy: -139.891 Base-Backbone interact. energy: 1.740 local terms energy: -128.017771 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -42.213 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: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -120.615989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.615989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.615989 (E_RNA) where: Base-Base interactions energy: -44.229 where: short stacking energy: -23.572 Base-Backbone interact. energy: -0.302 local terms energy: -76.084438 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -1.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -557.844258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.844258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.844258 (E_RNA) where: Base-Base interactions energy: -390.058 where: short stacking energy: -158.768 Base-Backbone interact. energy: -0.005 local terms energy: -167.781216 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -541.195856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.195856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.195856 (E_RNA) where: Base-Base interactions energy: -394.598 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.298 local terms energy: -146.299438 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -544.211849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.211849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.211849 (E_RNA) where: Base-Base interactions energy: -390.084 where: short stacking energy: -154.084 Base-Backbone interact. energy: -0.004 local terms energy: -154.558803 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -524.354263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.354263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.354263 (E_RNA) where: Base-Base interactions energy: -373.891 where: short stacking energy: -139.718 Base-Backbone interact. energy: -0.022 local terms energy: -150.889991 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -524.231915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.231915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.231915 (E_RNA) where: Base-Base interactions energy: -376.037 where: short stacking energy: -144.277 Base-Backbone interact. energy: -0.021 local terms energy: -148.173464 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -48.488 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: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -519.370827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.370827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.370827 (E_RNA) where: Base-Base interactions energy: -378.431 where: short stacking energy: -143.920 Base-Backbone interact. energy: -0.149 local terms energy: -140.790855 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -43.125 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: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -491.385479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.385479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.385479 (E_RNA) where: Base-Base interactions energy: -348.705 where: short stacking energy: -136.128 Base-Backbone interact. energy: -0.111 local terms energy: -142.570143 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -43.385 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: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -493.493513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.493513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.493513 (E_RNA) where: Base-Base interactions energy: -358.234 where: short stacking energy: -131.266 Base-Backbone interact. energy: -0.196 local terms energy: -135.063518 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -42.199 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: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -476.241675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.241675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.241675 (E_RNA) where: Base-Base interactions energy: -343.730 where: short stacking energy: -125.881 Base-Backbone interact. energy: -0.148 local terms energy: -132.363280 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -41.456 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: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -138.829082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.829082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.829082 (E_RNA) where: Base-Base interactions energy: -56.538 where: short stacking energy: -33.949 Base-Backbone interact. energy: -1.132 local terms energy: -81.159825 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: 2.157 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: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -544.253714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.253714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.253714 (E_RNA) where: Base-Base interactions energy: -388.528 where: short stacking energy: -153.497 Base-Backbone interact. energy: -0.002 local terms energy: -156.234856 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -543.041595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.041595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.041595 (E_RNA) where: Base-Base interactions energy: -383.851 where: short stacking energy: -150.603 Base-Backbone interact. energy: -0.003 local terms energy: -160.237612 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -526.334850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.334850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.334850 (E_RNA) where: Base-Base interactions energy: -381.955 where: short stacking energy: -149.053 Base-Backbone interact. energy: -0.003 local terms energy: -149.642451 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.265 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -531.354569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.354569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.354569 (E_RNA) where: Base-Base interactions energy: -378.434 where: short stacking energy: -144.721 Base-Backbone interact. energy: -0.002 local terms energy: -152.918420 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -530.813852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.813852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.813852 (E_RNA) where: Base-Base interactions energy: -376.752 where: short stacking energy: -139.380 Base-Backbone interact. energy: -0.004 local terms energy: -155.739744 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -519.615177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.615177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.615177 (E_RNA) where: Base-Base interactions energy: -366.950 where: short stacking energy: -138.974 Base-Backbone interact. energy: -0.001 local terms energy: -154.115841 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -501.491676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.491676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.491676 (E_RNA) where: Base-Base interactions energy: -370.714 where: short stacking energy: -141.497 Base-Backbone interact. energy: -0.009 local terms energy: -130.768209 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -40.291 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: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -480.595929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.595929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.595929 (E_RNA) where: Base-Base interactions energy: -336.611 where: short stacking energy: -129.285 Base-Backbone interact. energy: -0.611 local terms energy: -143.373335 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -40.437 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: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -474.443950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.443950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.443950 (E_RNA) where: Base-Base interactions energy: -356.538 where: short stacking energy: -138.595 Base-Backbone interact. energy: -0.111 local terms energy: -117.794517 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -39.016 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: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -128.587357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.587357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.587357 (E_RNA) where: Base-Base interactions energy: -38.979 where: short stacking energy: -38.979 Base-Backbone interact. energy: -0.307 local terms energy: -89.301139 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -2.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -560.088883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.088883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.088883 (E_RNA) where: Base-Base interactions energy: -392.807 where: short stacking energy: -157.413 Base-Backbone interact. energy: -0.011 local terms energy: -167.271104 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -528.823838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.823838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.823838 (E_RNA) where: Base-Base interactions energy: -377.032 where: short stacking energy: -142.401 Base-Backbone interact. energy: -0.014 local terms energy: -154.316071 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.538 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -540.594457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.594457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.594457 (E_RNA) where: Base-Base interactions energy: -390.684 where: short stacking energy: -154.904 Base-Backbone interact. energy: -0.042 local terms energy: -150.355273 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -542.097938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.097938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.097938 (E_RNA) where: Base-Base interactions energy: -388.322 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.173 local terms energy: -154.300355 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -520.275044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.275044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.275044 (E_RNA) where: Base-Base interactions energy: -376.090 where: short stacking energy: -149.818 Base-Backbone interact. energy: -0.006 local terms energy: -144.178613 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -47.507 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: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -505.241475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.241475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.241475 (E_RNA) where: Base-Base interactions energy: -367.289 where: short stacking energy: -137.749 Base-Backbone interact. energy: -0.017 local terms energy: -137.935671 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -45.918 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: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -506.245493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.245493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.245493 (E_RNA) where: Base-Base interactions energy: -367.799 where: short stacking energy: -152.188 Base-Backbone interact. energy: -0.623 local terms energy: -139.074531 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -494.339871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.339871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.339871 (E_RNA) where: Base-Base interactions energy: -347.730 where: short stacking energy: -130.955 Base-Backbone interact. energy: -0.217 local terms energy: -146.393570 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -45.826 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: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -483.744757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.744757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.744757 (E_RNA) where: Base-Base interactions energy: -339.851 where: short stacking energy: -124.695 Base-Backbone interact. energy: -0.021 local terms energy: -143.872589 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -40.112 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: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -119.458086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.458086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.458086 (E_RNA) where: Base-Base interactions energy: -46.596 where: short stacking energy: -39.561 Base-Backbone interact. energy: 0.323 local terms energy: -73.185322 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: 4.377 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: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -548.574034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.574034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.574034 (E_RNA) where: Base-Base interactions energy: -390.175 where: short stacking energy: -154.501 Base-Backbone interact. energy: -0.043 local terms energy: -158.355655 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -50.076 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: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -548.608486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.608486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.608486 (E_RNA) where: Base-Base interactions energy: -383.816 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.004 local terms energy: -164.788882 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -48.738 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: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -543.567046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.567046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.567046 (E_RNA) where: Base-Base interactions energy: -386.774 where: short stacking energy: -152.178 Base-Backbone interact. energy: -0.006 local terms energy: -156.786979 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -45.691 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: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -528.285156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.285156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.285156 (E_RNA) where: Base-Base interactions energy: -387.266 where: short stacking energy: -155.709 Base-Backbone interact. energy: -0.021 local terms energy: -140.998091 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -47.463 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: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -535.671272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.671272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.671272 (E_RNA) where: Base-Base interactions energy: -378.506 where: short stacking energy: -148.356 Base-Backbone interact. energy: -0.270 local terms energy: -156.896212 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -522.119459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.119459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.119459 (E_RNA) where: Base-Base interactions energy: -381.716 where: short stacking energy: -151.959 Base-Backbone interact. energy: -0.019 local terms energy: -140.384575 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -47.725 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: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -502.358930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.358930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.358930 (E_RNA) where: Base-Base interactions energy: -356.345 where: short stacking energy: -139.958 Base-Backbone interact. energy: -0.012 local terms energy: -146.001698 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -40.796 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: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -500.776086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.776086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.776086 (E_RNA) where: Base-Base interactions energy: -364.303 where: short stacking energy: -134.252 Base-Backbone interact. energy: -0.081 local terms energy: -137.558037 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -488.542307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.542307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.542307 (E_RNA) where: Base-Base interactions energy: -350.025 where: short stacking energy: -129.990 Base-Backbone interact. energy: -0.099 local terms energy: -138.418715 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -41.478 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: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -127.574582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.574582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.574582 (E_RNA) where: Base-Base interactions energy: -30.226 where: short stacking energy: -18.851 Base-Backbone interact. energy: -1.302 local terms energy: -96.046473 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -1.024 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: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -551.348108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.348108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.348108 (E_RNA) where: Base-Base interactions energy: -389.070 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.197 local terms energy: -162.081154 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -47.736 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: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -555.885821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.885821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.885821 (E_RNA) where: Base-Base interactions energy: -393.930 where: short stacking energy: -158.922 Base-Backbone interact. energy: 0.300 local terms energy: -162.256289 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -49.008 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: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -542.462036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.462036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.462036 (E_RNA) where: Base-Base interactions energy: -377.532 where: short stacking energy: -150.427 Base-Backbone interact. energy: -0.005 local terms energy: -164.925423 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -49.515 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: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -536.217907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.217907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.217907 (E_RNA) where: Base-Base interactions energy: -376.778 where: short stacking energy: -141.261 Base-Backbone interact. energy: -0.013 local terms energy: -159.717236 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -524.090825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.090825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.090825 (E_RNA) where: Base-Base interactions energy: -370.929 where: short stacking energy: -147.832 Base-Backbone interact. energy: -0.004 local terms energy: -153.157742 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -517.003370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.003370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.003370 (E_RNA) where: Base-Base interactions energy: -378.813 where: short stacking energy: -146.873 Base-Backbone interact. energy: 1.089 local terms energy: -139.279262 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -509.903814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.903814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.903814 (E_RNA) where: Base-Base interactions energy: -365.701 where: short stacking energy: -144.982 Base-Backbone interact. energy: 1.353 local terms energy: -145.555934 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -48.245 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: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -492.046521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.046521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.046521 (E_RNA) where: Base-Base interactions energy: -347.706 where: short stacking energy: -137.964 Base-Backbone interact. energy: -0.075 local terms energy: -144.265127 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -42.742 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: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -492.207201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.207201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.207201 (E_RNA) where: Base-Base interactions energy: -366.354 where: short stacking energy: -141.103 Base-Backbone interact. energy: -0.364 local terms energy: -125.488837 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -42.474 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: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -127.817623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.817623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.817623 (E_RNA) where: Base-Base interactions energy: -50.350 where: short stacking energy: -31.489 Base-Backbone interact. energy: 2.534 local terms energy: -80.001814 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: 7.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -573.829335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.829335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.829335 (E_RNA) where: Base-Base interactions energy: -398.625 where: short stacking energy: -156.550 Base-Backbone interact. energy: -0.001 local terms energy: -176.919055 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.716 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -551.960889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.960889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.960889 (E_RNA) where: Base-Base interactions energy: -395.475 where: short stacking energy: -159.228 Base-Backbone interact. energy: -0.001 local terms energy: -156.485326 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -46.357 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: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -543.039903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.039903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.039903 (E_RNA) where: Base-Base interactions energy: -387.329 where: short stacking energy: -153.260 Base-Backbone interact. energy: -0.002 local terms energy: -157.623864 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -536.770373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.770373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.770373 (E_RNA) where: Base-Base interactions energy: -380.263 where: short stacking energy: -150.946 Base-Backbone interact. energy: -0.008 local terms energy: -156.569289 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -529.326213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.326213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.326213 (E_RNA) where: Base-Base interactions energy: -388.075 where: short stacking energy: -149.668 Base-Backbone interact. energy: -0.012 local terms energy: -141.239492 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -518.856922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.856922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.856922 (E_RNA) where: Base-Base interactions energy: -366.315 where: short stacking energy: -146.617 Base-Backbone interact. energy: -0.258 local terms energy: -152.284117 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -47.837 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: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -517.044071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.044071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.044071 (E_RNA) where: Base-Base interactions energy: -375.189 where: short stacking energy: -140.166 Base-Backbone interact. energy: -0.046 local terms energy: -141.809514 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -45.864 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: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -497.198676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.198676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.198676 (E_RNA) where: Base-Base interactions energy: -350.841 where: short stacking energy: -141.484 Base-Backbone interact. energy: -0.046 local terms energy: -146.311928 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -45.534 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: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -445.757397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.757397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.757397 (E_RNA) where: Base-Base interactions energy: -324.556 where: short stacking energy: -125.163 Base-Backbone interact. energy: -0.146 local terms energy: -121.055488 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -34.763 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: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -125.506763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.506763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.506763 (E_RNA) where: Base-Base interactions energy: -55.998 where: short stacking energy: -32.090 Base-Backbone interact. energy: -2.447 local terms energy: -68.493652 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: 7.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -555.028806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.028806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.028806 (E_RNA) where: Base-Base interactions energy: -394.791 where: short stacking energy: -153.078 Base-Backbone interact. energy: -0.001 local terms energy: -160.537412 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -545.189563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.189563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.189563 (E_RNA) where: Base-Base interactions energy: -384.832 where: short stacking energy: -154.610 Base-Backbone interact. energy: -0.123 local terms energy: -160.235091 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -48.309 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: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -539.185562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.185562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.185562 (E_RNA) where: Base-Base interactions energy: -388.666 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.010 local terms energy: -151.409960 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -541.961960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.961960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.961960 (E_RNA) where: Base-Base interactions energy: -385.935 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.001 local terms energy: -156.026138 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -506.030115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.030115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.030115 (E_RNA) where: Base-Base interactions energy: -367.204 where: short stacking energy: -141.046 Base-Backbone interact. energy: -0.133 local terms energy: -138.746424 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -514.972100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.972100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.972100 (E_RNA) where: Base-Base interactions energy: -376.421 where: short stacking energy: -145.471 Base-Backbone interact. energy: -0.009 local terms energy: -138.542283 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -42.808 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: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -515.489853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.489853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.489853 (E_RNA) where: Base-Base interactions energy: -365.178 where: short stacking energy: -137.227 Base-Backbone interact. energy: -0.092 local terms energy: -150.220049 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -44.735 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: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -496.123658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.123658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.123658 (E_RNA) where: Base-Base interactions energy: -355.187 where: short stacking energy: -132.738 Base-Backbone interact. energy: -0.041 local terms energy: -140.895364 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -45.976 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: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -462.743581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.743581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.743581 (E_RNA) where: Base-Base interactions energy: -323.730 where: short stacking energy: -119.254 Base-Backbone interact. energy: -0.086 local terms energy: -138.926995 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -121.066154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.066154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.066154 (E_RNA) where: Base-Base interactions energy: -48.543 where: short stacking energy: -40.019 Base-Backbone interact. energy: -0.610 local terms energy: -71.912655 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: 3.120 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: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -570.720406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.720406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.720406 (E_RNA) where: Base-Base interactions energy: -404.527 where: short stacking energy: -162.066 Base-Backbone interact. energy: -0.002 local terms energy: -166.280524 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -547.720302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.720302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.720302 (E_RNA) where: Base-Base interactions energy: -385.899 where: short stacking energy: -148.457 Base-Backbone interact. energy: 0.431 local terms energy: -162.251822 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -44.734 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: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -539.814863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.814863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.814863 (E_RNA) where: Base-Base interactions energy: -386.905 where: short stacking energy: -155.230 Base-Backbone interact. energy: -0.006 local terms energy: -152.903864 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -530.979634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.979634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.979634 (E_RNA) where: Base-Base interactions energy: -370.271 where: short stacking energy: -140.506 Base-Backbone interact. energy: -0.042 local terms energy: -160.666219 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -45.583 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: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -518.563845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.563845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.563845 (E_RNA) where: Base-Base interactions energy: -367.409 where: short stacking energy: -136.429 Base-Backbone interact. energy: -0.027 local terms energy: -151.127883 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -501.975643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.975643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.975643 (E_RNA) where: Base-Base interactions energy: -364.063 where: short stacking energy: -141.350 Base-Backbone interact. energy: -0.348 local terms energy: -137.565340 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -511.535043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.535043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.535043 (E_RNA) where: Base-Base interactions energy: -366.922 where: short stacking energy: -148.178 Base-Backbone interact. energy: -0.210 local terms energy: -144.688334 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -493.520635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.520635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.520635 (E_RNA) where: Base-Base interactions energy: -360.566 where: short stacking energy: -144.542 Base-Backbone interact. energy: -0.082 local terms energy: -132.872790 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -43.175 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: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -481.222719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.222719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.222719 (E_RNA) where: Base-Base interactions energy: -345.868 where: short stacking energy: -129.057 Base-Backbone interact. energy: 0.416 local terms energy: -135.770742 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -43.691 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: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -127.440712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.440712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.440712 (E_RNA) where: Base-Base interactions energy: -48.056 where: short stacking energy: -47.831 Base-Backbone interact. energy: 3.462 local terms energy: -82.846554 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -1.031 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: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -565.800642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.800642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.800642 (E_RNA) where: Base-Base interactions energy: -404.602 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.001 local terms energy: -161.198064 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -546.842113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.842113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.842113 (E_RNA) where: Base-Base interactions energy: -387.504 where: short stacking energy: -153.771 Base-Backbone interact. energy: -0.005 local terms energy: -159.333326 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -44.903 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: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -547.109260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.109260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.109260 (E_RNA) where: Base-Base interactions energy: -382.348 where: short stacking energy: -151.616 Base-Backbone interact. energy: -0.006 local terms energy: -164.774597 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -530.931158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.931158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.931158 (E_RNA) where: Base-Base interactions energy: -381.884 where: short stacking energy: -153.595 Base-Backbone interact. energy: -0.576 local terms energy: -148.471813 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -44.266 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: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -511.757575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.757575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.757575 (E_RNA) where: Base-Base interactions energy: -375.588 where: short stacking energy: -147.160 Base-Backbone interact. energy: -0.002 local terms energy: -136.593374 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -517.806956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.806956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.806956 (E_RNA) where: Base-Base interactions energy: -364.771 where: short stacking energy: -135.026 Base-Backbone interact. energy: -0.819 local terms energy: -152.217322 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -44.001 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: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -486.533949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.533949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.533949 (E_RNA) where: Base-Base interactions energy: -362.177 where: short stacking energy: -133.796 Base-Backbone interact. energy: -0.011 local terms energy: -124.346482 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -494.817521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.817521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.817521 (E_RNA) where: Base-Base interactions energy: -361.232 where: short stacking energy: -131.481 Base-Backbone interact. energy: -0.105 local terms energy: -134.106075 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -490.172350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.172350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.172350 (E_RNA) where: Base-Base interactions energy: -355.600 where: short stacking energy: -136.453 Base-Backbone interact. energy: -0.142 local terms energy: -134.431219 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -39.127 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: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -128.239779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.239779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.239779 (E_RNA) where: Base-Base interactions energy: -36.943 where: short stacking energy: -34.005 Base-Backbone interact. energy: -0.708 local terms energy: -90.588697 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: 4.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -557.372944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.372944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.372944 (E_RNA) where: Base-Base interactions energy: -397.489 where: short stacking energy: -158.182 Base-Backbone interact. energy: -0.001 local terms energy: -159.882464 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -50.263 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: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -558.037951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.037951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.037951 (E_RNA) where: Base-Base interactions energy: -391.893 where: short stacking energy: -153.602 Base-Backbone interact. energy: -0.002 local terms energy: -166.143036 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -46.230 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: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -552.259454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.259454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.259454 (E_RNA) where: Base-Base interactions energy: -395.087 where: short stacking energy: -155.524 Base-Backbone interact. energy: -0.200 local terms energy: -156.971885 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -49.313 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: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -533.553274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.553274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.553274 (E_RNA) where: Base-Base interactions energy: -389.708 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.575 local terms energy: -144.087000 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -518.486724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.486724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.486724 (E_RNA) where: Base-Base interactions energy: -376.980 where: short stacking energy: -147.898 Base-Backbone interact. energy: -0.527 local terms energy: -140.980152 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -41.460 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: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -510.070240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.070240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.070240 (E_RNA) where: Base-Base interactions energy: -369.139 where: short stacking energy: -137.400 Base-Backbone interact. energy: -0.629 local terms energy: -140.301979 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -43.574 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: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -514.027708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.027708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.027708 (E_RNA) where: Base-Base interactions energy: -363.056 where: short stacking energy: -137.821 Base-Backbone interact. energy: 0.554 local terms energy: -151.983321 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -488.255934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.255934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.255934 (E_RNA) where: Base-Base interactions energy: -341.099 where: short stacking energy: -138.236 Base-Backbone interact. energy: -0.001 local terms energy: -147.155851 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -496.589199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.589199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.589199 (E_RNA) where: Base-Base interactions energy: -356.415 where: short stacking energy: -137.822 Base-Backbone interact. energy: -0.004 local terms energy: -140.688586 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -119.906304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.906304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.906304 (E_RNA) where: Base-Base interactions energy: -45.046 where: short stacking energy: -31.327 Base-Backbone interact. energy: -1.321 local terms energy: -73.538485 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: 7.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -556.601272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.601272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.601272 (E_RNA) where: Base-Base interactions energy: -390.754 where: short stacking energy: -152.679 Base-Backbone interact. energy: -0.613 local terms energy: -165.234936 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -558.316674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.316674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.316674 (E_RNA) where: Base-Base interactions energy: -390.219 where: short stacking energy: -151.274 Base-Backbone interact. energy: -0.156 local terms energy: -167.940931 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -49.900 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: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -533.565500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.565500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.565500 (E_RNA) where: Base-Base interactions energy: -369.355 where: short stacking energy: -137.643 Base-Backbone interact. energy: -0.014 local terms energy: -164.196685 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -47.817 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: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -535.928888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.928888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.928888 (E_RNA) where: Base-Base interactions energy: -377.372 where: short stacking energy: -146.254 Base-Backbone interact. energy: -0.003 local terms energy: -158.553948 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -46.577 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: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -535.777718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.777718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.777718 (E_RNA) where: Base-Base interactions energy: -387.715 where: short stacking energy: -154.087 Base-Backbone interact. energy: -0.012 local terms energy: -148.751107 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -524.736350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.736350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.736350 (E_RNA) where: Base-Base interactions energy: -373.968 where: short stacking energy: -140.893 Base-Backbone interact. energy: -0.040 local terms energy: -150.727898 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -40.763 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: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -472.604193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.604193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.604193 (E_RNA) where: Base-Base interactions energy: -335.135 where: short stacking energy: -124.939 Base-Backbone interact. energy: -0.654 local terms energy: -136.815306 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -500.076205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.076205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.076205 (E_RNA) where: Base-Base interactions energy: -356.480 where: short stacking energy: -131.254 Base-Backbone interact. energy: -0.011 local terms energy: -143.585833 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -48.467 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: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -480.635426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.635426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.635426 (E_RNA) where: Base-Base interactions energy: -336.605 where: short stacking energy: -126.657 Base-Backbone interact. energy: -0.336 local terms energy: -143.694946 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -143.960812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.960812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.960812 (E_RNA) where: Base-Base interactions energy: -54.128 where: short stacking energy: -27.418 Base-Backbone interact. energy: -0.618 local terms energy: -89.214641 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: 5.623 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: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -559.534897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.534897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.534897 (E_RNA) where: Base-Base interactions energy: -391.194 where: short stacking energy: -145.534 Base-Backbone interact. energy: -0.025 local terms energy: -168.315798 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -544.766095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.766095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.766095 (E_RNA) where: Base-Base interactions energy: -380.571 where: short stacking energy: -155.548 Base-Backbone interact. energy: -0.485 local terms energy: -163.709756 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -49.972 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: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -542.863347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.863347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.863347 (E_RNA) where: Base-Base interactions energy: -383.798 where: short stacking energy: -145.484 Base-Backbone interact. energy: -0.004 local terms energy: -159.274554 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -534.331189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.331189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.331189 (E_RNA) where: Base-Base interactions energy: -382.240 where: short stacking energy: -142.426 Base-Backbone interact. energy: -0.157 local terms energy: -151.934765 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -45.451 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: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -527.435768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.435768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.435768 (E_RNA) where: Base-Base interactions energy: -378.881 where: short stacking energy: -147.422 Base-Backbone interact. energy: -0.593 local terms energy: -147.962177 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -45.487 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: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -517.552875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.552875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.552875 (E_RNA) where: Base-Base interactions energy: -383.837 where: short stacking energy: -150.897 Base-Backbone interact. energy: -0.066 local terms energy: -137.697838 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -497.561463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.561463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.561463 (E_RNA) where: Base-Base interactions energy: -366.577 where: short stacking energy: -142.601 Base-Backbone interact. energy: -0.056 local terms energy: -130.928474 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -46.167 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: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -492.573133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.573133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.573133 (E_RNA) where: Base-Base interactions energy: -357.897 where: short stacking energy: -142.686 Base-Backbone interact. energy: -0.005 local terms energy: -134.671476 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -471.857607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.857607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.857607 (E_RNA) where: Base-Base interactions energy: -336.044 where: short stacking energy: -118.976 Base-Backbone interact. energy: -0.113 local terms energy: -135.700738 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -129.005372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.005372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.005372 (E_RNA) where: Base-Base interactions energy: -32.223 where: short stacking energy: -28.008 Base-Backbone interact. energy: -0.440 local terms energy: -96.342132 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -3.716 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: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -556.761213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.761213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.761213 (E_RNA) where: Base-Base interactions energy: -388.556 where: short stacking energy: -155.043 Base-Backbone interact. energy: -0.001 local terms energy: -168.204246 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -49.190 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: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -541.532787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.532787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.532787 (E_RNA) where: Base-Base interactions energy: -383.205 where: short stacking energy: -152.647 Base-Backbone interact. energy: -0.000 local terms energy: -158.327744 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -543.624674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.624674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.624674 (E_RNA) where: Base-Base interactions energy: -388.430 where: short stacking energy: -150.937 Base-Backbone interact. energy: -0.240 local terms energy: -154.954223 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -48.575 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: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -529.231681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.231681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.231681 (E_RNA) where: Base-Base interactions energy: -368.656 where: short stacking energy: -140.612 Base-Backbone interact. energy: -0.001 local terms energy: -160.574991 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -46.535 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: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -509.570010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.570010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.570010 (E_RNA) where: Base-Base interactions energy: -366.648 where: short stacking energy: -142.572 Base-Backbone interact. energy: -0.001 local terms energy: -142.920978 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -511.141805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.141805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.141805 (E_RNA) where: Base-Base interactions energy: -379.054 where: short stacking energy: -147.067 Base-Backbone interact. energy: -0.758 local terms energy: -131.426614 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -530.049442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.049442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.049442 (E_RNA) where: Base-Base interactions energy: -388.176 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.030 local terms energy: -141.844071 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -46.777 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: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -511.278381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.278381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.278381 (E_RNA) where: Base-Base interactions energy: -375.128 where: short stacking energy: -151.757 Base-Backbone interact. energy: -0.085 local terms energy: -136.066110 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -479.584530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.584530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.584530 (E_RNA) where: Base-Base interactions energy: -355.255 where: short stacking energy: -129.391 Base-Backbone interact. energy: -0.004 local terms energy: -124.325169 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -40.385 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: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -128.562837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.562837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.562837 (E_RNA) where: Base-Base interactions energy: -54.816 where: short stacking energy: -24.496 Base-Backbone interact. energy: -0.662 local terms energy: -73.083960 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: 3.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -556.374966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.374966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.374966 (E_RNA) where: Base-Base interactions energy: -398.311 where: short stacking energy: -156.358 Base-Backbone interact. energy: -0.008 local terms energy: -158.276060 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -553.943372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.943372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.943372 (E_RNA) where: Base-Base interactions energy: -399.820 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.520 local terms energy: -153.602763 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -540.767236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.767236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.767236 (E_RNA) where: Base-Base interactions energy: -392.163 where: short stacking energy: -151.698 Base-Backbone interact. energy: -0.003 local terms energy: -148.601536 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -536.293053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.293053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.293053 (E_RNA) where: Base-Base interactions energy: -384.658 where: short stacking energy: -156.533 Base-Backbone interact. energy: -0.002 local terms energy: -151.633396 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -49.708 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: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -529.777895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.777895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.777895 (E_RNA) where: Base-Base interactions energy: -374.276 where: short stacking energy: -144.729 Base-Backbone interact. energy: -0.284 local terms energy: -155.218126 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -499.022978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.022978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.022978 (E_RNA) where: Base-Base interactions energy: -358.441 where: short stacking energy: -141.877 Base-Backbone interact. energy: -0.290 local terms energy: -140.292337 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -48.391 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: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -515.722392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.722392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.722392 (E_RNA) where: Base-Base interactions energy: -373.325 where: short stacking energy: -144.271 Base-Backbone interact. energy: -0.029 local terms energy: -142.368796 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -494.024724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.024724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.024724 (E_RNA) where: Base-Base interactions energy: -345.534 where: short stacking energy: -132.161 Base-Backbone interact. energy: -0.172 local terms energy: -148.319083 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -488.964544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.964544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.964544 (E_RNA) where: Base-Base interactions energy: -356.528 where: short stacking energy: -141.781 Base-Backbone interact. energy: -0.001 local terms energy: -133.118950 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -128.524417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.524417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.524417 (E_RNA) where: Base-Base interactions energy: -50.424 where: short stacking energy: -36.619 Base-Backbone interact. energy: -0.339 local terms energy: -77.762063 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: 4.403 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: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -562.103045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.103045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.103045 (E_RNA) where: Base-Base interactions energy: -393.445 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.281 local terms energy: -168.568775 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -543.072079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.072079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.072079 (E_RNA) where: Base-Base interactions energy: -388.783 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.004 local terms energy: -154.284659 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -49.195 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: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -534.811932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.811932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.811932 (E_RNA) where: Base-Base interactions energy: -373.283 where: short stacking energy: -145.887 Base-Backbone interact. energy: -0.006 local terms energy: -161.522921 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -536.544635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.544635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.544635 (E_RNA) where: Base-Base interactions energy: -386.087 where: short stacking energy: -151.750 Base-Backbone interact. energy: -0.199 local terms energy: -150.257847 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -46.538 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: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -528.426368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.426368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.426368 (E_RNA) where: Base-Base interactions energy: -376.139 where: short stacking energy: -149.156 Base-Backbone interact. energy: -0.044 local terms energy: -152.243329 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -47.111 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: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -512.154539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.154539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.154539 (E_RNA) where: Base-Base interactions energy: -370.983 where: short stacking energy: -142.418 Base-Backbone interact. energy: -0.784 local terms energy: -140.448878 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -506.195172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.195172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.195172 (E_RNA) where: Base-Base interactions energy: -358.736 where: short stacking energy: -136.796 Base-Backbone interact. energy: -0.019 local terms energy: -147.440027 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -39.893 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: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -492.995140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.995140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.995140 (E_RNA) where: Base-Base interactions energy: -351.453 where: short stacking energy: -137.988 Base-Backbone interact. energy: -0.005 local terms energy: -141.537159 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -42.790 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: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -478.382021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.382021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.382021 (E_RNA) where: Base-Base interactions energy: -344.815 where: short stacking energy: -132.690 Base-Backbone interact. energy: 1.912 local terms energy: -137.053445 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -131.875469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.875469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.875469 (E_RNA) where: Base-Base interactions energy: -45.781 where: short stacking energy: -28.326 Base-Backbone interact. energy: -0.538 local terms energy: -86.688058 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: 3.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -553.219821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.219821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.219821 (E_RNA) where: Base-Base interactions energy: -389.441 where: short stacking energy: -151.163 Base-Backbone interact. energy: -0.057 local terms energy: -163.721835 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -47.863 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: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -542.788985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.788985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.788985 (E_RNA) where: Base-Base interactions energy: -379.298 where: short stacking energy: -149.688 Base-Backbone interact. energy: -0.021 local terms energy: -163.815930 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -547.158355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.158355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.158355 (E_RNA) where: Base-Base interactions energy: -386.453 where: short stacking energy: -149.654 Base-Backbone interact. energy: -0.009 local terms energy: -160.696348 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -45.722 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: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -526.990430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.990430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.990430 (E_RNA) where: Base-Base interactions energy: -380.038 where: short stacking energy: -147.707 Base-Backbone interact. energy: -0.001 local terms energy: -146.978741 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -531.574486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.574486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.574486 (E_RNA) where: Base-Base interactions energy: -383.180 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.381 local terms energy: -148.013835 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -43.966 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: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -494.591815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.591815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.591815 (E_RNA) where: Base-Base interactions energy: -357.973 where: short stacking energy: -136.219 Base-Backbone interact. energy: -0.028 local terms energy: -137.925603 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -502.657710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.657710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.657710 (E_RNA) where: Base-Base interactions energy: -367.132 where: short stacking energy: -145.951 Base-Backbone interact. energy: -0.205 local terms energy: -135.320831 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -47.360 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: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -488.016362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.016362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.016362 (E_RNA) where: Base-Base interactions energy: -353.944 where: short stacking energy: -134.706 Base-Backbone interact. energy: -0.035 local terms energy: -134.400278 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -475.898448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.898448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.898448 (E_RNA) where: Base-Base interactions energy: -347.299 where: short stacking energy: -126.654 Base-Backbone interact. energy: 0.576 local terms energy: -129.743746 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -122.545254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.545254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.545254 (E_RNA) where: Base-Base interactions energy: -39.386 where: short stacking energy: -40.752 Base-Backbone interact. energy: 0.567 local terms energy: -83.726655 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -557.211893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.211893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.211893 (E_RNA) where: Base-Base interactions energy: -387.896 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.016 local terms energy: -169.300815 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.000 (S_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: 347 Temperature: 0.950000 Total energy: -540.261326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.261326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.261326 (E_RNA) where: Base-Base interactions energy: -380.534 where: short stacking energy: -142.691 Base-Backbone interact. energy: -0.003 local terms energy: -159.724776 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -549.492836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.492836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.492836 (E_RNA) where: Base-Base interactions energy: -387.902 where: short stacking energy: -148.148 Base-Backbone interact. energy: -0.011 local terms energy: -161.580186 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -530.744876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.744876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.744876 (E_RNA) where: Base-Base interactions energy: -377.543 where: short stacking energy: -149.159 Base-Backbone interact. energy: -0.000 local terms energy: -153.202112 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -47.563 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: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -518.633661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.633661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.633661 (E_RNA) where: Base-Base interactions energy: -367.704 where: short stacking energy: -144.016 Base-Backbone interact. energy: -0.037 local terms energy: -150.892837 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -502.878843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.878843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.878843 (E_RNA) where: Base-Base interactions energy: -361.629 where: short stacking energy: -136.866 Base-Backbone interact. energy: -0.006 local terms energy: -141.243737 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -43.691 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: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -487.747021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.747021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.747021 (E_RNA) where: Base-Base interactions energy: -349.774 where: short stacking energy: -131.372 Base-Backbone interact. energy: -0.300 local terms energy: -137.673147 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -39.589 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: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -497.195231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.195231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.195231 (E_RNA) where: Base-Base interactions energy: -366.693 where: short stacking energy: -141.870 Base-Backbone interact. energy: -0.008 local terms energy: -131.228400 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -484.994256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.994256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.994256 (E_RNA) where: Base-Base interactions energy: -348.234 where: short stacking energy: -127.856 Base-Backbone interact. energy: -0.125 local terms energy: -137.174914 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -136.939970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.939970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.939970 (E_RNA) where: Base-Base interactions energy: -51.852 where: short stacking energy: -51.852 Base-Backbone interact. energy: 4.861 local terms energy: -91.652982 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -3.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -556.880336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.880336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.880336 (E_RNA) where: Base-Base interactions energy: -395.762 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.014 local terms energy: -161.104094 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -543.993833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.993833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.993833 (E_RNA) where: Base-Base interactions energy: -388.027 where: short stacking energy: -152.919 Base-Backbone interact. energy: 0.330 local terms energy: -156.296957 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -532.474442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.474442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.474442 (E_RNA) where: Base-Base interactions energy: -385.292 where: short stacking energy: -143.791 Base-Backbone interact. energy: -0.103 local terms energy: -147.080384 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -45.707 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: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -527.970929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.970929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.970929 (E_RNA) where: Base-Base interactions energy: -369.740 where: short stacking energy: -135.193 Base-Backbone interact. energy: -0.739 local terms energy: -157.492222 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -45.391 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: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -529.191598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.191598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.191598 (E_RNA) where: Base-Base interactions energy: -378.748 where: short stacking energy: -149.137 Base-Backbone interact. energy: 1.532 local terms energy: -151.975449 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -499.551920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.551920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.551920 (E_RNA) where: Base-Base interactions energy: -350.391 where: short stacking energy: -132.648 Base-Backbone interact. energy: -1.301 local terms energy: -148.918062 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -487.051763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.051763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.051763 (E_RNA) where: Base-Base interactions energy: -342.584 where: short stacking energy: -136.976 Base-Backbone interact. energy: -0.071 local terms energy: -144.397699 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -497.525038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.525038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.525038 (E_RNA) where: Base-Base interactions energy: -361.820 where: short stacking energy: -138.877 Base-Backbone interact. energy: -0.011 local terms energy: -135.694031 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -493.204519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.204519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.204519 (E_RNA) where: Base-Base interactions energy: -362.276 where: short stacking energy: -145.297 Base-Backbone interact. energy: -0.028 local terms energy: -132.140826 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -42.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -136.532251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.532251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.532251 (E_RNA) where: Base-Base interactions energy: -67.106 where: short stacking energy: -44.712 Base-Backbone interact. energy: -0.493 local terms energy: -68.933114 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -3.465 tors. eta vs tors. theta energy: -9.803 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: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -561.973293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.973293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.973293 (E_RNA) where: Base-Base interactions energy: -400.155 where: short stacking energy: -154.501 Base-Backbone interact. energy: -0.041 local terms energy: -161.841626 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -546.981085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.981085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.981085 (E_RNA) where: Base-Base interactions energy: -388.628 where: short stacking energy: -154.512 Base-Backbone interact. energy: -0.002 local terms energy: -158.351029 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -48.020 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: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -548.302526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.302526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.302526 (E_RNA) where: Base-Base interactions energy: -385.467 where: short stacking energy: -153.335 Base-Backbone interact. energy: -0.008 local terms energy: -163.822276 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -541.994461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.994461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.994461 (E_RNA) where: Base-Base interactions energy: -393.895 where: short stacking energy: -153.620 Base-Backbone interact. energy: -0.133 local terms energy: -147.966901 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -48.056 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: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -525.964029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.964029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.964029 (E_RNA) where: Base-Base interactions energy: -373.339 where: short stacking energy: -150.449 Base-Backbone interact. energy: -0.157 local terms energy: -152.766857 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -504.556113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.556113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.556113 (E_RNA) where: Base-Base interactions energy: -347.775 where: short stacking energy: -135.444 Base-Backbone interact. energy: -0.003 local terms energy: -157.051058 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -43.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -501.206459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.206459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.206459 (E_RNA) where: Base-Base interactions energy: -360.983 where: short stacking energy: -138.953 Base-Backbone interact. energy: -0.056 local terms energy: -140.168028 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -44.755 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: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -482.609535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.609535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.609535 (E_RNA) where: Base-Base interactions energy: -356.961 where: short stacking energy: -139.414 Base-Backbone interact. energy: -0.231 local terms energy: -125.418003 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -41.586 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: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -486.872656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.872656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.872656 (E_RNA) where: Base-Base interactions energy: -347.961 where: short stacking energy: -134.297 Base-Backbone interact. energy: -0.024 local terms energy: -138.887404 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -41.502 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: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -125.910748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.910748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.910748 (E_RNA) where: Base-Base interactions energy: -52.741 where: short stacking energy: -21.562 Base-Backbone interact. energy: -1.118 local terms energy: -72.051866 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: 8.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -558.109902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.109902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.109902 (E_RNA) where: Base-Base interactions energy: -397.122 where: short stacking energy: -156.905 Base-Backbone interact. energy: -0.002 local terms energy: -163.367456 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.381 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -547.808866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.808866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.808866 (E_RNA) where: Base-Base interactions energy: -386.091 where: short stacking energy: -154.753 Base-Backbone interact. energy: -0.105 local terms energy: -161.612471 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -530.971868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.971868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.971868 (E_RNA) where: Base-Base interactions energy: -379.772 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.785 local terms energy: -150.415123 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -536.827900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.827900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.827900 (E_RNA) where: Base-Base interactions energy: -382.219 where: short stacking energy: -149.122 Base-Backbone interact. energy: -0.177 local terms energy: -154.713274 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -513.938184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.938184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.938184 (E_RNA) where: Base-Base interactions energy: -371.379 where: short stacking energy: -143.968 Base-Backbone interact. energy: -0.003 local terms energy: -142.556384 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -39.917 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: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -518.216957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.216957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.216957 (E_RNA) where: Base-Base interactions energy: -373.262 where: short stacking energy: -143.120 Base-Backbone interact. energy: -0.055 local terms energy: -147.293643 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.394 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -510.883167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.883167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.883167 (E_RNA) where: Base-Base interactions energy: -376.998 where: short stacking energy: -144.465 Base-Backbone interact. energy: -0.638 local terms energy: -133.247749 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -46.398 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: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -479.194256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.194256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.194256 (E_RNA) where: Base-Base interactions energy: -344.918 where: short stacking energy: -134.633 Base-Backbone interact. energy: -0.029 local terms energy: -134.247688 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -486.055549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.055549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.055549 (E_RNA) where: Base-Base interactions energy: -348.074 where: short stacking energy: -140.330 Base-Backbone interact. energy: -0.008 local terms energy: -137.973874 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -42.823 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: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -140.130432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.130432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.130432 (E_RNA) where: Base-Base interactions energy: -59.778 where: short stacking energy: -30.533 Base-Backbone interact. energy: -0.198 local terms energy: -80.154706 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -559.181960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.181960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.181960 (E_RNA) where: Base-Base interactions energy: -399.822 where: short stacking energy: -158.859 Base-Backbone interact. energy: -0.000 local terms energy: -159.359757 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -49.711 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: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -547.193328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.193328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.193328 (E_RNA) where: Base-Base interactions energy: -393.777 where: short stacking energy: -151.382 Base-Backbone interact. energy: -0.031 local terms energy: -153.385263 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -542.925132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.925132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.925132 (E_RNA) where: Base-Base interactions energy: -398.288 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.001 local terms energy: -144.636614 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -49.904 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: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -531.416624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.416624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.416624 (E_RNA) where: Base-Base interactions energy: -378.151 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.043 local terms energy: -153.222678 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -45.122 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: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -527.286531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.286531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.286531 (E_RNA) where: Base-Base interactions energy: -371.426 where: short stacking energy: -147.004 Base-Backbone interact. energy: -0.074 local terms energy: -156.243618 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -505.325362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.325362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.325362 (E_RNA) where: Base-Base interactions energy: -362.362 where: short stacking energy: -138.681 Base-Backbone interact. energy: -0.050 local terms energy: -142.975181 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -500.626376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.626376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.626376 (E_RNA) where: Base-Base interactions energy: -364.457 where: short stacking energy: -140.802 Base-Backbone interact. energy: -0.047 local terms energy: -136.122792 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -43.582 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: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -497.928488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.928488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.928488 (E_RNA) where: Base-Base interactions energy: -358.815 where: short stacking energy: -138.857 Base-Backbone interact. energy: -0.174 local terms energy: -138.938810 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -40.131 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: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -485.058168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.058168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.058168 (E_RNA) where: Base-Base interactions energy: -342.437 where: short stacking energy: -130.919 Base-Backbone interact. energy: -0.025 local terms energy: -142.596642 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -44.312 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: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -136.751478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.751478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.751478 (E_RNA) where: Base-Base interactions energy: -50.882 where: short stacking energy: -41.073 Base-Backbone interact. energy: -1.100 local terms energy: -85.051206 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: 0.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -564.174374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.174374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.174374 (E_RNA) where: Base-Base interactions energy: -391.824 where: short stacking energy: -154.457 Base-Backbone interact. energy: -0.003 local terms energy: -172.346507 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -540.799687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.799687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.799687 (E_RNA) where: Base-Base interactions energy: -384.159 where: short stacking energy: -154.008 Base-Backbone interact. energy: -0.005 local terms energy: -156.634782 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -541.669859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.669859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.669859 (E_RNA) where: Base-Base interactions energy: -385.666 where: short stacking energy: -148.221 Base-Backbone interact. energy: -0.010 local terms energy: -155.993900 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -48.578 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: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -536.365264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.365264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.365264 (E_RNA) where: Base-Base interactions energy: -383.695 where: short stacking energy: -150.123 Base-Backbone interact. energy: -0.002 local terms energy: -152.668333 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -526.882747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.882747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.882747 (E_RNA) where: Base-Base interactions energy: -373.625 where: short stacking energy: -144.604 Base-Backbone interact. energy: -0.003 local terms energy: -153.405511 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -520.102738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.102738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.102738 (E_RNA) where: Base-Base interactions energy: -377.386 where: short stacking energy: -149.865 Base-Backbone interact. energy: -0.001 local terms energy: -143.336002 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -502.828184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.828184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.828184 (E_RNA) where: Base-Base interactions energy: -361.124 where: short stacking energy: -144.935 Base-Backbone interact. energy: -0.003 local terms energy: -141.715695 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -479.994833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.994833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.994833 (E_RNA) where: Base-Base interactions energy: -340.641 where: short stacking energy: -132.044 Base-Backbone interact. energy: -0.343 local terms energy: -139.010966 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -40.544 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: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -463.934616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.934616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.934616 (E_RNA) where: Base-Base interactions energy: -332.807 where: short stacking energy: -125.347 Base-Backbone interact. energy: -0.660 local terms energy: -130.467790 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -38.889 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: 352 Temperature: 1.350000 Total energy: -144.046388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.046388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.046388 (E_RNA) where: Base-Base interactions energy: -57.326 where: short stacking energy: -54.426 Base-Backbone interact. energy: -0.235 local terms energy: -86.485353 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -7.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -554.003271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.003271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.003271 (E_RNA) where: Base-Base interactions energy: -397.585 where: short stacking energy: -149.735 Base-Backbone interact. energy: -0.065 local terms energy: -156.353281 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -546.151538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.151538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.151538 (E_RNA) where: Base-Base interactions energy: -395.620 where: short stacking energy: -151.898 Base-Backbone interact. energy: -0.000 local terms energy: -150.531078 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -535.784858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.784858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.784858 (E_RNA) where: Base-Base interactions energy: -388.081 where: short stacking energy: -143.534 Base-Backbone interact. energy: -0.031 local terms energy: -147.673636 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -47.034 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: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -548.307308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.307308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.307308 (E_RNA) where: Base-Base interactions energy: -383.773 where: short stacking energy: -157.224 Base-Backbone interact. energy: -0.002 local terms energy: -164.532251 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -50.756 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: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -522.044482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.044482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.044482 (E_RNA) where: Base-Base interactions energy: -370.881 where: short stacking energy: -157.072 Base-Backbone interact. energy: -0.671 local terms energy: -150.492612 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -45.670 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: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -511.270215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.270215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.270215 (E_RNA) where: Base-Base interactions energy: -361.764 where: short stacking energy: -136.748 Base-Backbone interact. energy: -0.020 local terms energy: -150.321497 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -509.354426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.354426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.354426 (E_RNA) where: Base-Base interactions energy: -353.644 where: short stacking energy: -141.602 Base-Backbone interact. energy: -0.000 local terms energy: -155.709458 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -499.335723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.335723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.335723 (E_RNA) where: Base-Base interactions energy: -355.561 where: short stacking energy: -134.312 Base-Backbone interact. energy: -0.096 local terms energy: -143.678880 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -43.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -475.551543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.551543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.551543 (E_RNA) where: Base-Base interactions energy: -346.063 where: short stacking energy: -135.385 Base-Backbone interact. energy: -0.058 local terms energy: -129.430862 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -40.834 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: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -125.585753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.585753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.585753 (E_RNA) where: Base-Base interactions energy: -46.812 where: short stacking energy: -36.878 Base-Backbone interact. energy: -0.143 local terms energy: -78.631015 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -5.092 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: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -554.295264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.295264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.295264 (E_RNA) where: Base-Base interactions energy: -393.098 where: short stacking energy: -155.398 Base-Backbone interact. energy: -0.085 local terms energy: -161.111991 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -548.220403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.220403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.220403 (E_RNA) where: Base-Base interactions energy: -380.324 where: short stacking energy: -147.094 Base-Backbone interact. energy: -0.111 local terms energy: -167.785252 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -47.316 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: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -541.212401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.212401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.212401 (E_RNA) where: Base-Base interactions energy: -384.167 where: short stacking energy: -146.624 Base-Backbone interact. energy: -0.005 local terms energy: -157.041089 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -46.986 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: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -523.758354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.758354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.758354 (E_RNA) where: Base-Base interactions energy: -378.803 where: short stacking energy: -147.738 Base-Backbone interact. energy: -0.037 local terms energy: -144.943153 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -537.008516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.008516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.008516 (E_RNA) where: Base-Base interactions energy: -369.020 where: short stacking energy: -145.575 Base-Backbone interact. energy: -0.692 local terms energy: -167.295927 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -507.390894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.390894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.390894 (E_RNA) where: Base-Base interactions energy: -357.984 where: short stacking energy: -132.544 Base-Backbone interact. energy: -0.330 local terms energy: -149.076082 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -42.608 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: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -516.103788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.103788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.103788 (E_RNA) where: Base-Base interactions energy: -376.130 where: short stacking energy: -145.449 Base-Backbone interact. energy: -0.043 local terms energy: -139.930899 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -41.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -500.300872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.300872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.300872 (E_RNA) where: Base-Base interactions energy: -363.307 where: short stacking energy: -146.358 Base-Backbone interact. energy: -0.576 local terms energy: -136.906005 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -494.139662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.139662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.139662 (E_RNA) where: Base-Base interactions energy: -351.820 where: short stacking energy: -134.855 Base-Backbone interact. energy: -0.584 local terms energy: -141.853909 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -134.658254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.658254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.658254 (E_RNA) where: Base-Base interactions energy: -49.308 where: short stacking energy: -48.836 Base-Backbone interact. energy: -1.016 local terms energy: -84.334470 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -2.573 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: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -552.890980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.890980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.890980 (E_RNA) where: Base-Base interactions energy: -386.978 where: short stacking energy: -154.856 Base-Backbone interact. energy: -0.174 local terms energy: -165.739421 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -549.554828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.554828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.554828 (E_RNA) where: Base-Base interactions energy: -388.284 where: short stacking energy: -154.462 Base-Backbone interact. energy: -0.001 local terms energy: -161.269788 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -549.882447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.882447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.882447 (E_RNA) where: Base-Base interactions energy: -383.261 where: short stacking energy: -153.614 Base-Backbone interact. energy: -0.001 local terms energy: -166.620619 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -535.740982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.740982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.740982 (E_RNA) where: Base-Base interactions energy: -384.733 where: short stacking energy: -154.004 Base-Backbone interact. energy: -0.290 local terms energy: -150.850005 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -528.239410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.239410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.239410 (E_RNA) where: Base-Base interactions energy: -369.863 where: short stacking energy: -138.576 Base-Backbone interact. energy: -0.049 local terms energy: -158.328060 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -517.447102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.447102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.447102 (E_RNA) where: Base-Base interactions energy: -367.685 where: short stacking energy: -134.706 Base-Backbone interact. energy: -0.458 local terms energy: -149.304202 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -502.799574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.799574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.799574 (E_RNA) where: Base-Base interactions energy: -358.669 where: short stacking energy: -140.004 Base-Backbone interact. energy: -0.629 local terms energy: -145.553326 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -496.833042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.833042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.833042 (E_RNA) where: Base-Base interactions energy: -369.324 where: short stacking energy: -145.589 Base-Backbone interact. energy: -0.051 local terms energy: -128.685161 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -479.451419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.451419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.451419 (E_RNA) where: Base-Base interactions energy: -349.224 where: short stacking energy: -132.190 Base-Backbone interact. energy: -0.194 local terms energy: -130.032548 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -40.967 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: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -136.609431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.609431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.609431 (E_RNA) where: Base-Base interactions energy: -48.812 where: short stacking energy: -31.833 Base-Backbone interact. energy: -0.269 local terms energy: -88.151379 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: 5.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -552.020134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.020134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.020134 (E_RNA) where: Base-Base interactions energy: -388.229 where: short stacking energy: -154.010 Base-Backbone interact. energy: -0.002 local terms energy: -163.789135 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -50.249 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: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -535.499770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.499770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.499770 (E_RNA) where: Base-Base interactions energy: -383.990 where: short stacking energy: -147.461 Base-Backbone interact. energy: -0.012 local terms energy: -151.497850 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -533.773250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.773250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.773250 (E_RNA) where: Base-Base interactions energy: -382.488 where: short stacking energy: -153.062 Base-Backbone interact. energy: -0.261 local terms energy: -151.773900 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -547.289521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.289521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.289521 (E_RNA) where: Base-Base interactions energy: -375.687 where: short stacking energy: -152.830 Base-Backbone interact. energy: -0.004 local terms energy: -171.598867 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -535.667226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.667226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.667226 (E_RNA) where: Base-Base interactions energy: -387.018 where: short stacking energy: -147.498 Base-Backbone interact. energy: -0.065 local terms energy: -148.584505 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -49.945 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: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -538.086119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.086119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.086119 (E_RNA) where: Base-Base interactions energy: -383.535 where: short stacking energy: -153.686 Base-Backbone interact. energy: -0.001 local terms energy: -154.549772 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -48.551 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: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -487.982094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.982094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.982094 (E_RNA) where: Base-Base interactions energy: -357.037 where: short stacking energy: -138.681 Base-Backbone interact. energy: -0.064 local terms energy: -135.294019 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -42.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.413 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -507.333425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.333425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.333425 (E_RNA) where: Base-Base interactions energy: -382.255 where: short stacking energy: -149.673 Base-Backbone interact. energy: 1.004 local terms energy: -126.495887 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -42.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -477.380736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.380736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.380736 (E_RNA) where: Base-Base interactions energy: -342.090 where: short stacking energy: -131.955 Base-Backbone interact. energy: -0.083 local terms energy: -135.208195 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -45.312 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: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -118.687642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.687642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.687642 (E_RNA) where: Base-Base interactions energy: -46.581 where: short stacking energy: -29.000 Base-Backbone interact. energy: 2.194 local terms energy: -74.299798 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: 1.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -558.246628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.246628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.246628 (E_RNA) where: Base-Base interactions energy: -392.181 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.045 local terms energy: -166.020096 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -49.314 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: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -547.804726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.804726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.804726 (E_RNA) where: Base-Base interactions energy: -377.957 where: short stacking energy: -152.307 Base-Backbone interact. energy: -0.595 local terms energy: -169.253057 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -544.068104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.068104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.068104 (E_RNA) where: Base-Base interactions energy: -389.371 where: short stacking energy: -147.775 Base-Backbone interact. energy: -0.095 local terms energy: -154.602207 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -47.425 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: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -526.710857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.710857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.710857 (E_RNA) where: Base-Base interactions energy: -372.406 where: short stacking energy: -142.453 Base-Backbone interact. energy: 0.462 local terms energy: -154.766816 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -44.238 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: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -520.052302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.052302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.052302 (E_RNA) where: Base-Base interactions energy: -369.237 where: short stacking energy: -147.228 Base-Backbone interact. energy: -0.002 local terms energy: -152.072359 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -517.710712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.710712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.710712 (E_RNA) where: Base-Base interactions energy: -374.420 where: short stacking energy: -144.557 Base-Backbone interact. energy: -0.126 local terms energy: -143.164953 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -43.830 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: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -481.461252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.461252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.461252 (E_RNA) where: Base-Base interactions energy: -348.305 where: short stacking energy: -135.088 Base-Backbone interact. energy: -0.045 local terms energy: -133.111218 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -41.969 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: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -477.854698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.854698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.854698 (E_RNA) where: Base-Base interactions energy: -341.340 where: short stacking energy: -133.086 Base-Backbone interact. energy: -0.063 local terms energy: -136.451980 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -39.452 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: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -451.551591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.551591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.551591 (E_RNA) where: Base-Base interactions energy: -321.830 where: short stacking energy: -123.105 Base-Backbone interact. energy: 1.151 local terms energy: -132.416710 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -124.027040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.027040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.027040 (E_RNA) where: Base-Base interactions energy: -48.494 where: short stacking energy: -33.682 Base-Backbone interact. energy: -0.333 local terms energy: -75.199450 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: 6.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -557.726159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.726159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.726159 (E_RNA) where: Base-Base interactions energy: -400.973 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.005 local terms energy: -156.748338 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -538.911366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.911366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.911366 (E_RNA) where: Base-Base interactions energy: -385.043 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.002 local terms energy: -154.005496 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -538.411278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.411278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.411278 (E_RNA) where: Base-Base interactions energy: -387.992 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.008 local terms energy: -150.411351 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -534.725094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.725094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.725094 (E_RNA) where: Base-Base interactions energy: -385.104 where: short stacking energy: -151.784 Base-Backbone interact. energy: -0.573 local terms energy: -149.048552 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -47.517 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: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -515.054967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.054967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.054967 (E_RNA) where: Base-Base interactions energy: -371.154 where: short stacking energy: -142.250 Base-Backbone interact. energy: -0.612 local terms energy: -143.288387 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -44.428 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: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -519.231966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.231966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.231966 (E_RNA) where: Base-Base interactions energy: -371.400 where: short stacking energy: -146.507 Base-Backbone interact. energy: -0.239 local terms energy: -147.592840 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -479.921116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.921116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.921116 (E_RNA) where: Base-Base interactions energy: -350.769 where: short stacking energy: -131.143 Base-Backbone interact. energy: -0.191 local terms energy: -128.961289 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -39.327 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: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -493.274052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.274052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.274052 (E_RNA) where: Base-Base interactions energy: -366.111 where: short stacking energy: -141.328 Base-Backbone interact. energy: -0.001 local terms energy: -128.322046 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -11.628 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -450.330891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.330891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.330891 (E_RNA) where: Base-Base interactions energy: -317.583 where: short stacking energy: -130.763 Base-Backbone interact. energy: -0.129 local terms energy: -132.619236 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -125.086734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.086734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.086734 (E_RNA) where: Base-Base interactions energy: -39.837 where: short stacking energy: -30.867 Base-Backbone interact. energy: -0.631 local terms energy: -84.618955 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: 8.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -563.423523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.423523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.423523 (E_RNA) where: Base-Base interactions energy: -399.249 where: short stacking energy: -158.293 Base-Backbone interact. energy: -0.578 local terms energy: -165.034393 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -550.850780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.850780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.850780 (E_RNA) where: Base-Base interactions energy: -396.046 where: short stacking energy: -156.934 Base-Backbone interact. energy: -0.308 local terms energy: -154.496226 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -46.207 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: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -537.332954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.332954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.332954 (E_RNA) where: Base-Base interactions energy: -385.404 where: short stacking energy: -147.036 Base-Backbone interact. energy: -0.446 local terms energy: -151.483326 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -45.807 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: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -539.699412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.699412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.699412 (E_RNA) where: Base-Base interactions energy: -389.584 where: short stacking energy: -151.331 Base-Backbone interact. energy: -0.002 local terms energy: -150.112689 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -45.158 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: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -519.772067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.772067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.772067 (E_RNA) where: Base-Base interactions energy: -376.522 where: short stacking energy: -140.558 Base-Backbone interact. energy: -0.003 local terms energy: -143.247120 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -44.199 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: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -516.942568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.942568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.942568 (E_RNA) where: Base-Base interactions energy: -370.578 where: short stacking energy: -139.870 Base-Backbone interact. energy: -0.143 local terms energy: -146.221517 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -514.102042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.102042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.102042 (E_RNA) where: Base-Base interactions energy: -365.422 where: short stacking energy: -137.239 Base-Backbone interact. energy: -0.003 local terms energy: -150.748150 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -465.718981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.718981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.718981 (E_RNA) where: Base-Base interactions energy: -335.527 where: short stacking energy: -133.382 Base-Backbone interact. energy: -0.002 local terms energy: -131.986422 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -470.202458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.202458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.202458 (E_RNA) where: Base-Base interactions energy: -333.992 where: short stacking energy: -129.123 Base-Backbone interact. energy: -0.592 local terms energy: -135.618472 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -40.149 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: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -125.128494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.128494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.128494 (E_RNA) where: Base-Base interactions energy: -36.530 where: short stacking energy: -23.328 Base-Backbone interact. energy: 1.007 local terms energy: -89.605740 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: 2.100 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: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -565.464172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.464172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.464172 (E_RNA) where: Base-Base interactions energy: -396.951 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.001 local terms energy: -168.607238 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -550.629631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.629631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.629631 (E_RNA) where: Base-Base interactions energy: -393.820 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.001 local terms energy: -156.808893 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -47.908 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: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -547.661192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.661192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.661192 (E_RNA) where: Base-Base interactions energy: -389.534 where: short stacking energy: -160.114 Base-Backbone interact. energy: -0.001 local terms energy: -158.126452 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -529.331861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.331861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.331861 (E_RNA) where: Base-Base interactions energy: -380.828 where: short stacking energy: -153.916 Base-Backbone interact. energy: -0.003 local terms energy: -148.501235 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -47.494 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: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -515.924266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.924266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.924266 (E_RNA) where: Base-Base interactions energy: -366.302 where: short stacking energy: -150.623 Base-Backbone interact. energy: -0.199 local terms energy: -149.423399 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -43.538 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: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -511.423036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.423036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.423036 (E_RNA) where: Base-Base interactions energy: -375.879 where: short stacking energy: -144.307 Base-Backbone interact. energy: -0.014 local terms energy: -135.529394 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -494.208878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.208878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.208878 (E_RNA) where: Base-Base interactions energy: -350.524 where: short stacking energy: -128.124 Base-Backbone interact. energy: -0.030 local terms energy: -144.453792 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -501.665831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.665831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.665831 (E_RNA) where: Base-Base interactions energy: -355.578 where: short stacking energy: -136.063 Base-Backbone interact. energy: -0.003 local terms energy: -148.807008 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.722 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -493.012560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.012560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.012560 (E_RNA) where: Base-Base interactions energy: -371.091 where: short stacking energy: -146.073 Base-Backbone interact. energy: 1.286 local terms energy: -124.545257 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -12.635 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -138.366065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.366065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.366065 (E_RNA) where: Base-Base interactions energy: -58.441 where: short stacking energy: -41.538 Base-Backbone interact. energy: -1.135 local terms energy: -78.790494 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: 3.454 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: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -551.091400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.091400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.091400 (E_RNA) where: Base-Base interactions energy: -384.802 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.005 local terms energy: -166.284543 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -550.021017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.021017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.021017 (E_RNA) where: Base-Base interactions energy: -395.792 where: short stacking energy: -152.902 Base-Backbone interact. energy: -0.010 local terms energy: -154.218948 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -47.557 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: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -545.412175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.412175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.412175 (E_RNA) where: Base-Base interactions energy: -386.759 where: short stacking energy: -155.138 Base-Backbone interact. energy: -0.135 local terms energy: -158.697176 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -525.988975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.988975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.988975 (E_RNA) where: Base-Base interactions energy: -368.652 where: short stacking energy: -140.997 Base-Backbone interact. energy: -0.060 local terms energy: -157.277566 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -46.982 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: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -514.454823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.454823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.454823 (E_RNA) where: Base-Base interactions energy: -375.743 where: short stacking energy: -148.349 Base-Backbone interact. energy: -0.001 local terms energy: -139.499005 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -506.987227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.987227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.987227 (E_RNA) where: Base-Base interactions energy: -364.942 where: short stacking energy: -140.865 Base-Backbone interact. energy: -0.001 local terms energy: -142.173963 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -506.609893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.609893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.609893 (E_RNA) where: Base-Base interactions energy: -357.327 where: short stacking energy: -139.917 Base-Backbone interact. energy: -0.004 local terms energy: -149.278451 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -41.377 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: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -512.731587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.731587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.731587 (E_RNA) where: Base-Base interactions energy: -362.625 where: short stacking energy: -142.111 Base-Backbone interact. energy: -0.097 local terms energy: -150.009516 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -47.305 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: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -503.521560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.521560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.521560 (E_RNA) where: Base-Base interactions energy: -352.444 where: short stacking energy: -135.392 Base-Backbone interact. energy: -0.101 local terms energy: -152.297930 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -125.131958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.131958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.131958 (E_RNA) where: Base-Base interactions energy: -49.538 where: short stacking energy: -33.109 Base-Backbone interact. energy: 0.104 local terms energy: -75.697551 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: 1.275 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: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -559.700879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.700879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.700879 (E_RNA) where: Base-Base interactions energy: -394.532 where: short stacking energy: -153.347 Base-Backbone interact. energy: -0.213 local terms energy: -164.955981 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -543.678417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.678417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.678417 (E_RNA) where: Base-Base interactions energy: -381.605 where: short stacking energy: -153.122 Base-Backbone interact. energy: -0.000 local terms energy: -162.072929 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -46.661 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: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -537.824665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.824665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.824665 (E_RNA) where: Base-Base interactions energy: -383.971 where: short stacking energy: -152.507 Base-Backbone interact. energy: -0.007 local terms energy: -153.847126 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -48.020 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: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -541.621162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.621162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.621162 (E_RNA) where: Base-Base interactions energy: -385.866 where: short stacking energy: -152.024 Base-Backbone interact. energy: -0.240 local terms energy: -155.514596 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -520.506381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.506381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.506381 (E_RNA) where: Base-Base interactions energy: -370.264 where: short stacking energy: -136.376 Base-Backbone interact. energy: 1.686 local terms energy: -151.927602 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -44.254 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: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -511.154323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.154323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.154323 (E_RNA) where: Base-Base interactions energy: -368.125 where: short stacking energy: -144.677 Base-Backbone interact. energy: -0.009 local terms energy: -143.019803 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -43.174 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: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -513.390070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.390070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.390070 (E_RNA) where: Base-Base interactions energy: -359.530 where: short stacking energy: -139.383 Base-Backbone interact. energy: -0.005 local terms energy: -153.854471 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -496.558928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.558928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.558928 (E_RNA) where: Base-Base interactions energy: -366.250 where: short stacking energy: -137.795 Base-Backbone interact. energy: -0.195 local terms energy: -130.114163 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -41.742 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: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -486.838688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.838688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.838688 (E_RNA) where: Base-Base interactions energy: -350.029 where: short stacking energy: -134.220 Base-Backbone interact. energy: -0.284 local terms energy: -136.636710 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -125.318205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.318205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.318205 (E_RNA) where: Base-Base interactions energy: -55.177 where: short stacking energy: -40.529 Base-Backbone interact. energy: 1.725 local terms energy: -71.866807 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: 3.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -560.533840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.533840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.533840 (E_RNA) where: Base-Base interactions energy: -396.261 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.042 local terms energy: -164.520081 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -548.272434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.272434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.272434 (E_RNA) where: Base-Base interactions energy: -389.430 where: short stacking energy: -147.700 Base-Backbone interact. energy: -0.575 local terms energy: -158.267526 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -541.446694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.446694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.446694 (E_RNA) where: Base-Base interactions energy: -385.908 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.016 local terms energy: -155.522542 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -47.772 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: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -534.974687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.974687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.974687 (E_RNA) where: Base-Base interactions energy: -380.747 where: short stacking energy: -147.129 Base-Backbone interact. energy: -0.029 local terms energy: -154.198169 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -44.709 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: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -522.869054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.869054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.869054 (E_RNA) where: Base-Base interactions energy: -373.227 where: short stacking energy: -154.871 Base-Backbone interact. energy: -0.033 local terms energy: -149.608884 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -47.113 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: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -519.320084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.320084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.320084 (E_RNA) where: Base-Base interactions energy: -359.949 where: short stacking energy: -136.542 Base-Backbone interact. energy: -0.035 local terms energy: -159.336164 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -46.496 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: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -496.065937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.065937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.065937 (E_RNA) where: Base-Base interactions energy: -363.586 where: short stacking energy: -143.188 Base-Backbone interact. energy: -0.003 local terms energy: -132.476615 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -39.102 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: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -506.173179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.173179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.173179 (E_RNA) where: Base-Base interactions energy: -374.210 where: short stacking energy: -142.767 Base-Backbone interact. energy: -0.066 local terms energy: -131.959119 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -485.754657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.754657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.754657 (E_RNA) where: Base-Base interactions energy: -351.740 where: short stacking energy: -129.788 Base-Backbone interact. energy: -0.010 local terms energy: -134.004643 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -42.544 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: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -125.584912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.584912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.584912 (E_RNA) where: Base-Base interactions energy: -38.667 where: short stacking energy: -36.975 Base-Backbone interact. energy: -0.159 local terms energy: -86.759129 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: 0.005 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: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -557.348783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.348783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.348783 (E_RNA) where: Base-Base interactions energy: -391.113 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.241 local terms energy: -166.534851 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -556.339784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.339784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.339784 (E_RNA) where: Base-Base interactions energy: -392.560 where: short stacking energy: -156.707 Base-Backbone interact. energy: -0.004 local terms energy: -163.775217 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -48.879 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: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -538.868117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.868117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.868117 (E_RNA) where: Base-Base interactions energy: -387.864 where: short stacking energy: -148.617 Base-Backbone interact. energy: -0.243 local terms energy: -150.760453 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -523.480664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.480664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.480664 (E_RNA) where: Base-Base interactions energy: -375.984 where: short stacking energy: -149.782 Base-Backbone interact. energy: -0.013 local terms energy: -147.484029 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -45.997 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: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -531.677057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.677057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.677057 (E_RNA) where: Base-Base interactions energy: -379.563 where: short stacking energy: -147.392 Base-Backbone interact. energy: -0.024 local terms energy: -152.090818 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -530.636815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.636815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.636815 (E_RNA) where: Base-Base interactions energy: -375.234 where: short stacking energy: -150.585 Base-Backbone interact. energy: -0.123 local terms energy: -155.280311 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -49.132 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: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -503.123073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.123073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.123073 (E_RNA) where: Base-Base interactions energy: -360.902 where: short stacking energy: -136.711 Base-Backbone interact. energy: -0.012 local terms energy: -142.782633 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -490.194501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.194501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.194501 (E_RNA) where: Base-Base interactions energy: -342.562 where: short stacking energy: -134.771 Base-Backbone interact. energy: -0.150 local terms energy: -147.482217 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -43.513 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: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -472.649585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.649585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.649585 (E_RNA) where: Base-Base interactions energy: -341.944 where: short stacking energy: -128.573 Base-Backbone interact. energy: -0.177 local terms energy: -130.527621 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -118.333857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.333857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.333857 (E_RNA) where: Base-Base interactions energy: -31.396 where: short stacking energy: -28.173 Base-Backbone interact. energy: -0.541 local terms energy: -86.397218 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: 5.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -555.263821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.263821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.263821 (E_RNA) where: Base-Base interactions energy: -398.471 where: short stacking energy: -158.398 Base-Backbone interact. energy: -0.101 local terms energy: -158.761382 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -551.503458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.503458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.503458 (E_RNA) where: Base-Base interactions energy: -385.720 where: short stacking energy: -148.219 Base-Backbone interact. energy: 1.226 local terms energy: -167.009739 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -540.994876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.994876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.994876 (E_RNA) where: Base-Base interactions energy: -381.894 where: short stacking energy: -150.037 Base-Backbone interact. energy: -0.184 local terms energy: -159.244370 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -535.978761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.978761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.978761 (E_RNA) where: Base-Base interactions energy: -383.879 where: short stacking energy: -142.413 Base-Backbone interact. energy: -0.002 local terms energy: -152.096792 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -45.430 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: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -498.310521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.310521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.310521 (E_RNA) where: Base-Base interactions energy: -364.790 where: short stacking energy: -134.384 Base-Backbone interact. energy: 1.275 local terms energy: -135.224827 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -502.540354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.540354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.540354 (E_RNA) where: Base-Base interactions energy: -360.475 where: short stacking energy: -142.550 Base-Backbone interact. energy: -0.004 local terms energy: -142.060885 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -43.442 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: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -508.776968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.776968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.776968 (E_RNA) where: Base-Base interactions energy: -368.707 where: short stacking energy: -140.261 Base-Backbone interact. energy: 1.292 local terms energy: -141.361807 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -42.150 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: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -498.194579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.194579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.194579 (E_RNA) where: Base-Base interactions energy: -364.699 where: short stacking energy: -137.362 Base-Backbone interact. energy: -0.004 local terms energy: -133.491647 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -41.004 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: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -471.358467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.358467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.358467 (E_RNA) where: Base-Base interactions energy: -339.897 where: short stacking energy: -136.167 Base-Backbone interact. energy: -1.081 local terms energy: -130.380825 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -37.951 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: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -130.335339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.335339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.335339 (E_RNA) where: Base-Base interactions energy: -36.581 where: short stacking energy: -31.399 Base-Backbone interact. energy: -0.580 local terms energy: -93.442762 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: 0.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -558.622713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.622713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.622713 (E_RNA) where: Base-Base interactions energy: -408.370 where: short stacking energy: -163.602 Base-Backbone interact. energy: -0.006 local terms energy: -150.246168 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -547.371922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.371922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.371922 (E_RNA) where: Base-Base interactions energy: -384.615 where: short stacking energy: -149.325 Base-Backbone interact. energy: -0.003 local terms energy: -162.753512 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -47.519 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: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -531.474154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.474154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.474154 (E_RNA) where: Base-Base interactions energy: -373.904 where: short stacking energy: -150.443 Base-Backbone interact. energy: 0.024 local terms energy: -159.297208 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -539.356189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.356189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.356189 (E_RNA) where: Base-Base interactions energy: -385.743 where: short stacking energy: -148.585 Base-Backbone interact. energy: -0.012 local terms energy: -154.961246 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -529.200775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.200775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.200775 (E_RNA) where: Base-Base interactions energy: -387.378 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.002 local terms energy: -141.820692 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -500.351258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.351258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.351258 (E_RNA) where: Base-Base interactions energy: -357.057 where: short stacking energy: -132.733 Base-Backbone interact. energy: -0.233 local terms energy: -143.061187 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -43.652 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: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -521.689979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.689979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.689979 (E_RNA) where: Base-Base interactions energy: -371.963 where: short stacking energy: -144.430 Base-Backbone interact. energy: -0.001 local terms energy: -151.050420 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -510.893814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.893814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.893814 (E_RNA) where: Base-Base interactions energy: -363.675 where: short stacking energy: -139.196 Base-Backbone interact. energy: -0.017 local terms energy: -147.755427 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -488.884309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.884309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.884309 (E_RNA) where: Base-Base interactions energy: -347.909 where: short stacking energy: -135.070 Base-Backbone interact. energy: -0.006 local terms energy: -141.114789 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -128.491851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.491851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.491851 (E_RNA) where: Base-Base interactions energy: -57.984 where: short stacking energy: -34.467 Base-Backbone interact. energy: 0.511 local terms energy: -71.655443 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: 0.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -549.896840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.896840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.896840 (E_RNA) where: Base-Base interactions energy: -386.508 where: short stacking energy: -151.536 Base-Backbone interact. energy: -0.088 local terms energy: -163.300826 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -49.678 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: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -548.338470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.338470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.338470 (E_RNA) where: Base-Base interactions energy: -393.983 where: short stacking energy: -159.171 Base-Backbone interact. energy: -0.003 local terms energy: -156.439685 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -534.221772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.221772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.221772 (E_RNA) where: Base-Base interactions energy: -380.346 where: short stacking energy: -151.629 Base-Backbone interact. energy: 3.504 local terms energy: -157.379792 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -48.230 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: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -539.945389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.945389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.945389 (E_RNA) where: Base-Base interactions energy: -390.977 where: short stacking energy: -156.830 Base-Backbone interact. energy: -0.001 local terms energy: -148.967793 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -50.158 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: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -520.691745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.691745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.691745 (E_RNA) where: Base-Base interactions energy: -387.437 where: short stacking energy: -150.686 Base-Backbone interact. energy: -0.020 local terms energy: -133.234770 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -48.778 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: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -503.368062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.368062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.368062 (E_RNA) where: Base-Base interactions energy: -357.726 where: short stacking energy: -134.805 Base-Backbone interact. energy: -0.155 local terms energy: -145.486971 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -41.185 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: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -505.957043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.957043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.957043 (E_RNA) where: Base-Base interactions energy: -364.487 where: short stacking energy: -136.662 Base-Backbone interact. energy: -0.087 local terms energy: -141.383081 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -499.760809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.760809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.760809 (E_RNA) where: Base-Base interactions energy: -354.163 where: short stacking energy: -137.075 Base-Backbone interact. energy: -0.009 local terms energy: -145.588803 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -43.639 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: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -457.642084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.642084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.642084 (E_RNA) where: Base-Base interactions energy: -324.267 where: short stacking energy: -120.065 Base-Backbone interact. energy: 2.320 local terms energy: -135.694473 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -37.767 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: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -137.583302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.583302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.583302 (E_RNA) where: Base-Base interactions energy: -50.676 where: short stacking energy: -38.269 Base-Backbone interact. energy: -0.550 local terms energy: -86.357405 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -2.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -559.147237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.147237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.147237 (E_RNA) where: Base-Base interactions energy: -394.901 where: short stacking energy: -159.266 Base-Backbone interact. energy: -0.001 local terms energy: -164.245201 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -546.176725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.176725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.176725 (E_RNA) where: Base-Base interactions energy: -391.934 where: short stacking energy: -156.789 Base-Backbone interact. energy: -0.292 local terms energy: -154.472923 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -542.497738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.497738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.497738 (E_RNA) where: Base-Base interactions energy: -383.321 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.001 local terms energy: -159.176015 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -536.264500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.264500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.264500 (E_RNA) where: Base-Base interactions energy: -388.364 where: short stacking energy: -146.261 Base-Backbone interact. energy: -0.682 local terms energy: -147.217875 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -46.525 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: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -530.528952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.528952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.528952 (E_RNA) where: Base-Base interactions energy: -373.140 where: short stacking energy: -151.814 Base-Backbone interact. energy: -0.017 local terms energy: -157.372253 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -47.169 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: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -507.854445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.854445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.854445 (E_RNA) where: Base-Base interactions energy: -369.761 where: short stacking energy: -140.492 Base-Backbone interact. energy: -0.073 local terms energy: -138.020784 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -512.539867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.539867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.539867 (E_RNA) where: Base-Base interactions energy: -369.173 where: short stacking energy: -139.854 Base-Backbone interact. energy: -0.135 local terms energy: -143.231599 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -44.407 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: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -508.512980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.512980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.512980 (E_RNA) where: Base-Base interactions energy: -360.482 where: short stacking energy: -138.369 Base-Backbone interact. energy: -0.027 local terms energy: -148.003647 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -45.176 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: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -451.162982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.162982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.162982 (E_RNA) where: Base-Base interactions energy: -319.808 where: short stacking energy: -127.518 Base-Backbone interact. energy: -0.123 local terms energy: -131.232322 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -37.806 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: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -128.733812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.733812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.733812 (E_RNA) where: Base-Base interactions energy: -42.437 where: short stacking energy: -32.475 Base-Backbone interact. energy: -0.264 local terms energy: -86.032829 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: 1.070 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: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -562.073478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.073478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.073478 (E_RNA) where: Base-Base interactions energy: -403.512 where: short stacking energy: -157.928 Base-Backbone interact. energy: -0.057 local terms energy: -158.505129 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -47.149 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: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -554.671191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.671191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.671191 (E_RNA) where: Base-Base interactions energy: -389.890 where: short stacking energy: -157.339 Base-Backbone interact. energy: -0.027 local terms energy: -164.754674 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -49.426 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: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -538.517412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.517412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.517412 (E_RNA) where: Base-Base interactions energy: -390.677 where: short stacking energy: -153.698 Base-Backbone interact. energy: 2.108 local terms energy: -149.948963 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -44.092 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: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -534.124330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.124330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.124330 (E_RNA) where: Base-Base interactions energy: -377.226 where: short stacking energy: -145.551 Base-Backbone interact. energy: -0.002 local terms energy: -156.896020 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -526.551024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.551024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.551024 (E_RNA) where: Base-Base interactions energy: -379.320 where: short stacking energy: -142.421 Base-Backbone interact. energy: -0.003 local terms energy: -147.228155 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -45.065 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: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -513.852635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.852635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.852635 (E_RNA) where: Base-Base interactions energy: -364.367 where: short stacking energy: -140.790 Base-Backbone interact. energy: -0.807 local terms energy: -148.678007 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -517.322425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.322425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.322425 (E_RNA) where: Base-Base interactions energy: -364.035 where: short stacking energy: -140.232 Base-Backbone interact. energy: -0.050 local terms energy: -153.922329 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -506.791212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.791212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.791212 (E_RNA) where: Base-Base interactions energy: -364.433 where: short stacking energy: -140.270 Base-Backbone interact. energy: -0.002 local terms energy: -142.355813 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -45.534 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: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -438.505341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.505341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.505341 (E_RNA) where: Base-Base interactions energy: -312.077 where: short stacking energy: -114.495 Base-Backbone interact. energy: 0.641 local terms energy: -127.069552 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -154.008361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.008361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.008361 (E_RNA) where: Base-Base interactions energy: -69.839 where: short stacking energy: -47.320 Base-Backbone interact. energy: 0.038 local terms energy: -84.974927 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -7.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -550.925260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.925260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.925260 (E_RNA) where: Base-Base interactions energy: -393.071 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.113 local terms energy: -157.740560 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -548.341532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.341532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.341532 (E_RNA) where: Base-Base interactions energy: -396.572 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.002 local terms energy: -151.768502 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -49.145 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: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -541.319087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.319087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.319087 (E_RNA) where: Base-Base interactions energy: -383.040 where: short stacking energy: -149.804 Base-Backbone interact. energy: -0.588 local terms energy: -157.691481 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -47.800 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: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -529.888528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.888528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.888528 (E_RNA) where: Base-Base interactions energy: -376.705 where: short stacking energy: -147.559 Base-Backbone interact. energy: -0.026 local terms energy: -153.157806 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -43.276 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: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -518.816809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.816809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.816809 (E_RNA) where: Base-Base interactions energy: -376.479 where: short stacking energy: -148.992 Base-Backbone interact. energy: -0.070 local terms energy: -142.268129 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -46.417 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: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -520.934262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.934262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.934262 (E_RNA) where: Base-Base interactions energy: -368.898 where: short stacking energy: -150.782 Base-Backbone interact. energy: -0.003 local terms energy: -152.033071 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -47.199 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: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -494.448858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.448858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.448858 (E_RNA) where: Base-Base interactions energy: -347.225 where: short stacking energy: -136.776 Base-Backbone interact. energy: -0.013 local terms energy: -147.210751 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -47.548 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: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -488.825361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.825361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.825361 (E_RNA) where: Base-Base interactions energy: -344.480 where: short stacking energy: -136.623 Base-Backbone interact. energy: -0.628 local terms energy: -143.717676 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -40.117 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: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -486.589671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.589671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.589671 (E_RNA) where: Base-Base interactions energy: -354.833 where: short stacking energy: -130.248 Base-Backbone interact. energy: -0.151 local terms energy: -131.605602 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -37.095 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: 370 Temperature: 1.350000 Total energy: -141.258723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.258723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.258723 (E_RNA) where: Base-Base interactions energy: -50.051 where: short stacking energy: -37.155 Base-Backbone interact. energy: -0.671 local terms energy: -90.537158 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: 4.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -557.437992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.437992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.437992 (E_RNA) where: Base-Base interactions energy: -397.385 where: short stacking energy: -157.965 Base-Backbone interact. energy: -0.905 local terms energy: -159.147794 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -548.941402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.941402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.941402 (E_RNA) where: Base-Base interactions energy: -393.189 where: short stacking energy: -151.975 Base-Backbone interact. energy: -0.003 local terms energy: -155.748806 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -543.513174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.513174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.513174 (E_RNA) where: Base-Base interactions energy: -392.479 where: short stacking energy: -158.160 Base-Backbone interact. energy: -0.014 local terms energy: -151.020155 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -49.101 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: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -530.934027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.934027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.934027 (E_RNA) where: Base-Base interactions energy: -377.489 where: short stacking energy: -142.254 Base-Backbone interact. energy: -0.075 local terms energy: -153.369836 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -41.688 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: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -532.159767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.159767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.159767 (E_RNA) where: Base-Base interactions energy: -380.824 where: short stacking energy: -144.003 Base-Backbone interact. energy: -0.008 local terms energy: -151.327334 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -516.770525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.770525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.770525 (E_RNA) where: Base-Base interactions energy: -371.958 where: short stacking energy: -144.893 Base-Backbone interact. energy: -0.019 local terms energy: -144.793748 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -45.780 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: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -512.190270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.190270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.190270 (E_RNA) where: Base-Base interactions energy: -372.571 where: short stacking energy: -143.819 Base-Backbone interact. energy: -0.004 local terms energy: -139.615875 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -507.711549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.711549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.711549 (E_RNA) where: Base-Base interactions energy: -371.651 where: short stacking energy: -143.026 Base-Backbone interact. energy: -0.034 local terms energy: -136.823651 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -485.586296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.586296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.586296 (E_RNA) where: Base-Base interactions energy: -358.189 where: short stacking energy: -135.606 Base-Backbone interact. energy: -0.165 local terms energy: -127.232636 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -119.241649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.241649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.241649 (E_RNA) where: Base-Base interactions energy: -27.421 where: short stacking energy: -26.318 Base-Backbone interact. energy: 1.259 local terms energy: -94.341947 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -18.325 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: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -557.428397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.428397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.428397 (E_RNA) where: Base-Base interactions energy: -400.427 where: short stacking energy: -154.934 Base-Backbone interact. energy: -0.124 local terms energy: -156.876683 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -46.994 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: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -554.181086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.181086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.181086 (E_RNA) where: Base-Base interactions energy: -389.636 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.030 local terms energy: -164.684687 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -535.768864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.768864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.768864 (E_RNA) where: Base-Base interactions energy: -384.370 where: short stacking energy: -155.002 Base-Backbone interact. energy: -0.002 local terms energy: -151.396459 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -537.302622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.302622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.302622 (E_RNA) where: Base-Base interactions energy: -379.778 where: short stacking energy: -143.297 Base-Backbone interact. energy: -0.045 local terms energy: -157.618000 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -529.574977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.574977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.574977 (E_RNA) where: Base-Base interactions energy: -391.122 where: short stacking energy: -152.556 Base-Backbone interact. energy: -0.058 local terms energy: -138.395043 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -523.388113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.388113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.388113 (E_RNA) where: Base-Base interactions energy: -372.977 where: short stacking energy: -144.678 Base-Backbone interact. energy: -0.001 local terms energy: -151.095172 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -515.876752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.876752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.876752 (E_RNA) where: Base-Base interactions energy: -373.636 where: short stacking energy: -144.444 Base-Backbone interact. energy: -0.082 local terms energy: -142.158677 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -44.112 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: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -491.123044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.123044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.123044 (E_RNA) where: Base-Base interactions energy: -364.171 where: short stacking energy: -134.679 Base-Backbone interact. energy: -0.009 local terms energy: -127.509771 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -12.036 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -478.385279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.385279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.385279 (E_RNA) where: Base-Base interactions energy: -339.816 where: short stacking energy: -130.893 Base-Backbone interact. energy: -0.014 local terms energy: -138.555286 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -43.305 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: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -130.273061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.273061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.273061 (E_RNA) where: Base-Base interactions energy: -45.423 where: short stacking energy: -45.423 Base-Backbone interact. energy: 0.869 local terms energy: -85.719370 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: 1.234 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: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -554.938359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.938359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.938359 (E_RNA) where: Base-Base interactions energy: -405.743 where: short stacking energy: -162.299 Base-Backbone interact. energy: 0.266 local terms energy: -149.460385 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -44.983 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: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -544.838608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.838608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.838608 (E_RNA) where: Base-Base interactions energy: -386.559 where: short stacking energy: -153.062 Base-Backbone interact. energy: -0.100 local terms energy: -158.501197 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -537.303247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.303247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.303247 (E_RNA) where: Base-Base interactions energy: -378.137 where: short stacking energy: -147.467 Base-Backbone interact. energy: -0.146 local terms energy: -159.229041 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -536.981736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.981736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.981736 (E_RNA) where: Base-Base interactions energy: -373.563 where: short stacking energy: -144.539 Base-Backbone interact. energy: -0.001 local terms energy: -163.418578 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -46.558 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: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -517.707234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.707234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.707234 (E_RNA) where: Base-Base interactions energy: -362.298 where: short stacking energy: -137.829 Base-Backbone interact. energy: -0.006 local terms energy: -155.403350 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -48.686 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: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -523.029481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.029481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.029481 (E_RNA) where: Base-Base interactions energy: -377.339 where: short stacking energy: -144.804 Base-Backbone interact. energy: -0.027 local terms energy: -146.244639 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -521.586988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.586988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.586988 (E_RNA) where: Base-Base interactions energy: -373.219 where: short stacking energy: -142.114 Base-Backbone interact. energy: -0.101 local terms energy: -148.267435 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -478.302084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.302084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.302084 (E_RNA) where: Base-Base interactions energy: -354.754 where: short stacking energy: -138.471 Base-Backbone interact. energy: 0.245 local terms energy: -123.793012 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -41.015 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: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -478.893094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.893094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.893094 (E_RNA) where: Base-Base interactions energy: -346.266 where: short stacking energy: -130.377 Base-Backbone interact. energy: 1.368 local terms energy: -133.995309 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -39.064 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: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -144.495093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.495093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.495093 (E_RNA) where: Base-Base interactions energy: -54.699 where: short stacking energy: -50.275 Base-Backbone interact. energy: -0.574 local terms energy: -89.222225 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -5.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -554.173093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.173093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.173093 (E_RNA) where: Base-Base interactions energy: -395.227 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.002 local terms energy: -158.943617 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -51.331 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: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -555.511439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.511439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.511439 (E_RNA) where: Base-Base interactions energy: -397.820 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.003 local terms energy: -157.688567 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -547.794478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.794478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.794478 (E_RNA) where: Base-Base interactions energy: -385.381 where: short stacking energy: -158.592 Base-Backbone interact. energy: -0.014 local terms energy: -165.947998 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.549 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -533.182093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.182093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.182093 (E_RNA) where: Base-Base interactions energy: -377.364 where: short stacking energy: -143.644 Base-Backbone interact. energy: -0.000 local terms energy: -156.209358 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -524.767531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.767531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.767531 (E_RNA) where: Base-Base interactions energy: -377.846 where: short stacking energy: -142.600 Base-Backbone interact. energy: -0.311 local terms energy: -146.610370 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -49.037 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: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -508.395897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.395897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.395897 (E_RNA) where: Base-Base interactions energy: -363.583 where: short stacking energy: -143.834 Base-Backbone interact. energy: 1.889 local terms energy: -146.862576 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -489.007272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.007272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.007272 (E_RNA) where: Base-Base interactions energy: -357.047 where: short stacking energy: -132.157 Base-Backbone interact. energy: -0.025 local terms energy: -131.935516 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -498.508422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.508422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.508422 (E_RNA) where: Base-Base interactions energy: -362.019 where: short stacking energy: -134.067 Base-Backbone interact. energy: -0.026 local terms energy: -136.745910 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -491.423990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.423990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.423990 (E_RNA) where: Base-Base interactions energy: -350.477 where: short stacking energy: -138.358 Base-Backbone interact. energy: -0.127 local terms energy: -140.820236 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -44.890 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: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -143.943548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.943548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.943548 (E_RNA) where: Base-Base interactions energy: -60.648 where: short stacking energy: -31.986 Base-Backbone interact. energy: -0.725 local terms energy: -82.570063 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -4.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -558.889508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.889508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.889508 (E_RNA) where: Base-Base interactions energy: -389.897 where: short stacking energy: -156.010 Base-Backbone interact. energy: -0.420 local terms energy: -168.691753 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -534.971031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.971031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.971031 (E_RNA) where: Base-Base interactions energy: -383.604 where: short stacking energy: -147.856 Base-Backbone interact. energy: 0.356 local terms energy: -152.080301 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -544.262009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.262009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.262009 (E_RNA) where: Base-Base interactions energy: -389.238 where: short stacking energy: -148.512 Base-Backbone interact. energy: -0.245 local terms energy: -154.779312 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -48.849 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: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -546.478757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.478757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.478757 (E_RNA) where: Base-Base interactions energy: -390.819 where: short stacking energy: -154.592 Base-Backbone interact. energy: -0.001 local terms energy: -155.658219 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -533.272811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.272811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.272811 (E_RNA) where: Base-Base interactions energy: -384.390 where: short stacking energy: -149.635 Base-Backbone interact. energy: -0.005 local terms energy: -148.877887 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -526.315658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.315658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.315658 (E_RNA) where: Base-Base interactions energy: -369.618 where: short stacking energy: -141.427 Base-Backbone interact. energy: -0.041 local terms energy: -158.184155 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -501.093434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.093434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.093434 (E_RNA) where: Base-Base interactions energy: -365.633 where: short stacking energy: -141.469 Base-Backbone interact. energy: -0.003 local terms energy: -137.387913 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.931 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -505.089260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.089260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.089260 (E_RNA) where: Base-Base interactions energy: -357.793 where: short stacking energy: -147.671 Base-Backbone interact. energy: 0.102 local terms energy: -147.398964 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -507.072858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.072858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.072858 (E_RNA) where: Base-Base interactions energy: -363.323 where: short stacking energy: -141.428 Base-Backbone interact. energy: 0.253 local terms energy: -144.002132 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -43.653 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: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -152.119618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.119618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.119618 (E_RNA) where: Base-Base interactions energy: -60.003 where: short stacking energy: -46.516 Base-Backbone interact. energy: -0.586 local terms energy: -91.530807 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -1.106 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: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -553.033209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.033209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.033209 (E_RNA) where: Base-Base interactions energy: -393.263 where: short stacking energy: -156.260 Base-Backbone interact. energy: -0.060 local terms energy: -159.710409 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -50.758 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: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -555.688009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.688009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.688009 (E_RNA) where: Base-Base interactions energy: -392.122 where: short stacking energy: -156.078 Base-Backbone interact. energy: 0.549 local terms energy: -164.114911 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -531.111239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.111239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.111239 (E_RNA) where: Base-Base interactions energy: -375.023 where: short stacking energy: -143.617 Base-Backbone interact. energy: -0.022 local terms energy: -156.066548 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -537.050964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.050964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.050964 (E_RNA) where: Base-Base interactions energy: -381.238 where: short stacking energy: -152.463 Base-Backbone interact. energy: -0.002 local terms energy: -155.810966 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -45.845 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: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -531.717819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.717819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.717819 (E_RNA) where: Base-Base interactions energy: -371.746 where: short stacking energy: -145.965 Base-Backbone interact. energy: -0.002 local terms energy: -161.547225 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -514.899895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.899895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.899895 (E_RNA) where: Base-Base interactions energy: -372.829 where: short stacking energy: -143.611 Base-Backbone interact. energy: -0.009 local terms energy: -142.592205 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -509.855261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.855261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.855261 (E_RNA) where: Base-Base interactions energy: -363.727 where: short stacking energy: -141.193 Base-Backbone interact. energy: 0.087 local terms energy: -146.214672 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -494.392671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.392671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.392671 (E_RNA) where: Base-Base interactions energy: -347.947 where: short stacking energy: -131.944 Base-Backbone interact. energy: -0.006 local terms energy: -146.439254 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -44.262 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: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -488.629179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.629179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.629179 (E_RNA) where: Base-Base interactions energy: -349.085 where: short stacking energy: -135.341 Base-Backbone interact. energy: 0.104 local terms energy: -139.647945 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -47.777 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: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -121.772338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.772338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.772338 (E_RNA) where: Base-Base interactions energy: -37.031 where: short stacking energy: -35.070 Base-Backbone interact. energy: -1.958 local terms energy: -82.784137 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -1.755 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: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -557.359349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.359349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.359349 (E_RNA) where: Base-Base interactions energy: -388.528 where: short stacking energy: -156.309 Base-Backbone interact. energy: -0.697 local terms energy: -168.134019 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -548.162498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.162498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.162498 (E_RNA) where: Base-Base interactions energy: -389.461 where: short stacking energy: -151.006 Base-Backbone interact. energy: -0.002 local terms energy: -158.699352 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -46.083 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: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -529.700915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.700915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.700915 (E_RNA) where: Base-Base interactions energy: -377.689 where: short stacking energy: -141.693 Base-Backbone interact. energy: -0.480 local terms energy: -151.532241 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -43.457 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: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -531.125820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.125820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.125820 (E_RNA) where: Base-Base interactions energy: -379.336 where: short stacking energy: -145.833 Base-Backbone interact. energy: -0.024 local terms energy: -153.497346 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -528.062288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.062288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.062288 (E_RNA) where: Base-Base interactions energy: -375.797 where: short stacking energy: -143.598 Base-Backbone interact. energy: -0.239 local terms energy: -152.026424 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -509.030876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.030876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.030876 (E_RNA) where: Base-Base interactions energy: -365.807 where: short stacking energy: -147.620 Base-Backbone interact. energy: -0.001 local terms energy: -143.222967 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -44.685 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: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -507.067349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.067349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.067349 (E_RNA) where: Base-Base interactions energy: -365.497 where: short stacking energy: -145.830 Base-Backbone interact. energy: -0.060 local terms energy: -142.752507 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -44.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -503.287719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.287719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.287719 (E_RNA) where: Base-Base interactions energy: -365.659 where: short stacking energy: -138.399 Base-Backbone interact. energy: -0.455 local terms energy: -137.173689 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -475.597703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.597703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.597703 (E_RNA) where: Base-Base interactions energy: -341.920 where: short stacking energy: -129.417 Base-Backbone interact. energy: -0.093 local terms energy: -133.584943 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -40.109 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: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -134.516869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.516869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.516869 (E_RNA) where: Base-Base interactions energy: -50.254 where: short stacking energy: -42.121 Base-Backbone interact. energy: 1.773 local terms energy: -86.035394 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: 0.394 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: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -553.466987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.466987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.466987 (E_RNA) where: Base-Base interactions energy: -394.335 where: short stacking energy: -156.337 Base-Backbone interact. energy: -0.001 local terms energy: -159.131028 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -48.857 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: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -542.152681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.152681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.152681 (E_RNA) where: Base-Base interactions energy: -388.650 where: short stacking energy: -154.397 Base-Backbone interact. energy: -0.621 local terms energy: -154.770233 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.888 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -544.950925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.950925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.950925 (E_RNA) where: Base-Base interactions energy: -387.415 where: short stacking energy: -150.782 Base-Backbone interact. energy: -0.239 local terms energy: -157.297620 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -532.018689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.018689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.018689 (E_RNA) where: Base-Base interactions energy: -383.614 where: short stacking energy: -144.591 Base-Backbone interact. energy: -0.002 local terms energy: -148.402561 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -42.899 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: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -515.134585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.134585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.134585 (E_RNA) where: Base-Base interactions energy: -376.511 where: short stacking energy: -141.570 Base-Backbone interact. energy: -0.044 local terms energy: -138.579402 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -44.071 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: 378 Temperature: 1.150000 Total energy: -509.456765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.456765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.456765 (E_RNA) where: Base-Base interactions energy: -368.328 where: short stacking energy: -143.510 Base-Backbone interact. energy: -0.006 local terms energy: -141.805020 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -45.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -513.082984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.082984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.082984 (E_RNA) where: Base-Base interactions energy: -364.286 where: short stacking energy: -141.025 Base-Backbone interact. energy: -0.001 local terms energy: -148.795919 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -500.493518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.493518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.493518 (E_RNA) where: Base-Base interactions energy: -351.227 where: short stacking energy: -136.423 Base-Backbone interact. energy: -0.098 local terms energy: -149.168172 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -475.104526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.104526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.104526 (E_RNA) where: Base-Base interactions energy: -342.424 where: short stacking energy: -128.167 Base-Backbone interact. energy: -0.250 local terms energy: -134.228549 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -131.907531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.907531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.907531 (E_RNA) where: Base-Base interactions energy: -42.987 where: short stacking energy: -27.086 Base-Backbone interact. energy: 1.173 local terms energy: -90.094373 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: 3.618 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: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -558.336701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.336701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.336701 (E_RNA) where: Base-Base interactions energy: -396.053 where: short stacking energy: -157.782 Base-Backbone interact. energy: -0.002 local terms energy: -162.282182 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -50.391 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: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -553.933743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.933743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.933743 (E_RNA) where: Base-Base interactions energy: -393.400 where: short stacking energy: -152.925 Base-Backbone interact. energy: -0.009 local terms energy: -160.524355 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -535.445016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.445016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.445016 (E_RNA) where: Base-Base interactions energy: -379.666 where: short stacking energy: -152.958 Base-Backbone interact. energy: -0.250 local terms energy: -159.940264 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.412 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -529.339516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.339516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.339516 (E_RNA) where: Base-Base interactions energy: -373.965 where: short stacking energy: -137.696 Base-Backbone interact. energy: -0.051 local terms energy: -155.834232 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -523.130862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.130862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.130862 (E_RNA) where: Base-Base interactions energy: -375.143 where: short stacking energy: -146.098 Base-Backbone interact. energy: -0.039 local terms energy: -148.391648 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -44.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -515.647505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.647505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.647505 (E_RNA) where: Base-Base interactions energy: -371.205 where: short stacking energy: -144.510 Base-Backbone interact. energy: -0.102 local terms energy: -144.340465 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -491.062565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.062565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.062565 (E_RNA) where: Base-Base interactions energy: -359.585 where: short stacking energy: -142.534 Base-Backbone interact. energy: -0.594 local terms energy: -130.883630 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -36.930 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: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -471.133128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.133128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.133128 (E_RNA) where: Base-Base interactions energy: -334.098 where: short stacking energy: -128.217 Base-Backbone interact. energy: -0.359 local terms energy: -136.676028 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -499.119212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.119212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.119212 (E_RNA) where: Base-Base interactions energy: -366.818 where: short stacking energy: -144.944 Base-Backbone interact. energy: -0.160 local terms energy: -134.300013 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.159 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -118.239457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.239457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.239457 (E_RNA) where: Base-Base interactions energy: -50.197 where: short stacking energy: -33.849 Base-Backbone interact. energy: -0.908 local terms energy: -67.134533 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: 5.477 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: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -553.946599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.946599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.946599 (E_RNA) where: Base-Base interactions energy: -389.219 where: short stacking energy: -157.491 Base-Backbone interact. energy: -0.128 local terms energy: -164.599614 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -49.496 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: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -545.508237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.508237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.508237 (E_RNA) where: Base-Base interactions energy: -385.947 where: short stacking energy: -154.834 Base-Backbone interact. energy: 0.470 local terms energy: -160.031103 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -530.858551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.858551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.858551 (E_RNA) where: Base-Base interactions energy: -384.461 where: short stacking energy: -152.804 Base-Backbone interact. energy: -0.023 local terms energy: -147.023942 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -526.552272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.552272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.552272 (E_RNA) where: Base-Base interactions energy: -365.613 where: short stacking energy: -134.657 Base-Backbone interact. energy: -0.006 local terms energy: -160.933113 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -45.163 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: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -531.442795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.442795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.442795 (E_RNA) where: Base-Base interactions energy: -370.653 where: short stacking energy: -146.117 Base-Backbone interact. energy: -0.280 local terms energy: -160.509848 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -518.764015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.764015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.764015 (E_RNA) where: Base-Base interactions energy: -383.801 where: short stacking energy: -149.881 Base-Backbone interact. energy: -0.123 local terms energy: -135.362941 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -492.888869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.888869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.888869 (E_RNA) where: Base-Base interactions energy: -342.442 where: short stacking energy: -137.986 Base-Backbone interact. energy: -0.235 local terms energy: -150.211324 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -44.566 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: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -498.699808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.699808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.699808 (E_RNA) where: Base-Base interactions energy: -351.806 where: short stacking energy: -136.245 Base-Backbone interact. energy: -0.321 local terms energy: -146.572635 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -491.891964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.891964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.891964 (E_RNA) where: Base-Base interactions energy: -358.732 where: short stacking energy: -134.257 Base-Backbone interact. energy: 4.587 local terms energy: -137.747372 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -127.867117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.867117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.867117 (E_RNA) where: Base-Base interactions energy: -52.886 where: short stacking energy: -38.446 Base-Backbone interact. energy: 3.468 local terms energy: -78.449451 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: 2.835 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: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -558.618878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.618878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.618878 (E_RNA) where: Base-Base interactions energy: -391.987 where: short stacking energy: -160.040 Base-Backbone interact. energy: -0.003 local terms energy: -168.202268 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -549.773489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.773489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.773489 (E_RNA) where: Base-Base interactions energy: -394.132 where: short stacking energy: -157.169 Base-Backbone interact. energy: -0.535 local terms energy: -155.106548 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -535.448707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.448707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.448707 (E_RNA) where: Base-Base interactions energy: -385.558 where: short stacking energy: -146.198 Base-Backbone interact. energy: -0.001 local terms energy: -150.110652 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -526.064771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.064771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.064771 (E_RNA) where: Base-Base interactions energy: -377.586 where: short stacking energy: -143.910 Base-Backbone interact. energy: -0.109 local terms energy: -148.370104 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -514.936894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.936894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.936894 (E_RNA) where: Base-Base interactions energy: -372.544 where: short stacking energy: -141.348 Base-Backbone interact. energy: 1.242 local terms energy: -143.634943 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -45.973 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: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -523.812441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.812441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.812441 (E_RNA) where: Base-Base interactions energy: -371.042 where: short stacking energy: -149.192 Base-Backbone interact. energy: -0.232 local terms energy: -152.538497 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -47.306 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: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -484.164287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.164287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.164287 (E_RNA) where: Base-Base interactions energy: -352.853 where: short stacking energy: -137.253 Base-Backbone interact. energy: -0.141 local terms energy: -131.170130 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -501.053276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.053276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.053276 (E_RNA) where: Base-Base interactions energy: -357.361 where: short stacking energy: -133.913 Base-Backbone interact. energy: -0.088 local terms energy: -143.603588 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -44.302 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: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -477.471875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.471875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.471875 (E_RNA) where: Base-Base interactions energy: -357.099 where: short stacking energy: -133.934 Base-Backbone interact. energy: -0.102 local terms energy: -120.270670 where: bonds (distance) C4'-P energy: -9.794 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -43.844 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: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -124.404470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.404470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.404470 (E_RNA) where: Base-Base interactions energy: -43.184 where: short stacking energy: -37.816 Base-Backbone interact. energy: -1.116 local terms energy: -80.581038 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -2.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -553.604482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.604482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.604482 (E_RNA) where: Base-Base interactions energy: -381.202 where: short stacking energy: -152.295 Base-Backbone interact. energy: -0.003 local terms energy: -172.399997 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -48.724 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: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -558.899354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.899354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.899354 (E_RNA) where: Base-Base interactions energy: -391.779 where: short stacking energy: -155.317 Base-Backbone interact. energy: -0.041 local terms energy: -167.079333 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -51.187 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: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -546.471728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.471728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.471728 (E_RNA) where: Base-Base interactions energy: -390.826 where: short stacking energy: -153.034 Base-Backbone interact. energy: -0.001 local terms energy: -155.873486 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -523.787478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.787478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.787478 (E_RNA) where: Base-Base interactions energy: -375.472 where: short stacking energy: -147.880 Base-Backbone interact. energy: -0.006 local terms energy: -148.309277 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -48.002 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: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -531.986587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.986587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.986587 (E_RNA) where: Base-Base interactions energy: -388.231 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.043 local terms energy: -143.713324 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -516.024343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.024343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.024343 (E_RNA) where: Base-Base interactions energy: -372.549 where: short stacking energy: -146.947 Base-Backbone interact. energy: -0.327 local terms energy: -143.234394 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -508.249212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.249212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.249212 (E_RNA) where: Base-Base interactions energy: -365.372 where: short stacking energy: -142.142 Base-Backbone interact. energy: -0.423 local terms energy: -142.454119 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -472.821703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.821703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.821703 (E_RNA) where: Base-Base interactions energy: -342.047 where: short stacking energy: -140.501 Base-Backbone interact. energy: -0.091 local terms energy: -130.683123 where: bonds (distance) C4'-P energy: -9.613 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -40.964 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: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -485.664925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.664925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.664925 (E_RNA) where: Base-Base interactions energy: -354.420 where: short stacking energy: -134.370 Base-Backbone interact. energy: -0.004 local terms energy: -131.240969 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -44.041 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: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -130.630994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.630994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.630994 (E_RNA) where: Base-Base interactions energy: -60.036 where: short stacking energy: -42.360 Base-Backbone interact. energy: 0.755 local terms energy: -71.349989 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: 7.487 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: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -549.791265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.791265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.791265 (E_RNA) where: Base-Base interactions energy: -389.215 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.001 local terms energy: -160.575055 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -559.984397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.984397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.984397 (E_RNA) where: Base-Base interactions energy: -394.963 where: short stacking energy: -155.897 Base-Backbone interact. energy: -0.002 local terms energy: -165.018979 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -48.454 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: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -536.530961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.530961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.530961 (E_RNA) where: Base-Base interactions energy: -378.808 where: short stacking energy: -147.168 Base-Backbone interact. energy: -0.034 local terms energy: -157.689365 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -534.873021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.873021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.873021 (E_RNA) where: Base-Base interactions energy: -385.588 where: short stacking energy: -147.993 Base-Backbone interact. energy: 2.906 local terms energy: -152.191459 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -51.186 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: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -529.415384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.415384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.415384 (E_RNA) where: Base-Base interactions energy: -381.716 where: short stacking energy: -153.739 Base-Backbone interact. energy: -0.049 local terms energy: -147.649771 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -47.615 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: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -517.149248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.149248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.149248 (E_RNA) where: Base-Base interactions energy: -379.068 where: short stacking energy: -154.468 Base-Backbone interact. energy: -0.001 local terms energy: -138.079390 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -46.619 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: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -505.477706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.477706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.477706 (E_RNA) where: Base-Base interactions energy: -366.054 where: short stacking energy: -142.569 Base-Backbone interact. energy: -0.011 local terms energy: -140.821215 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -504.790716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.790716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.790716 (E_RNA) where: Base-Base interactions energy: -369.272 where: short stacking energy: -139.648 Base-Backbone interact. energy: -0.004 local terms energy: -135.514942 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -45.175 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: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -445.672461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.672461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.672461 (E_RNA) where: Base-Base interactions energy: -332.552 where: short stacking energy: -132.100 Base-Backbone interact. energy: -0.251 local terms energy: -113.456008 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -132.835285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.835285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.835285 (E_RNA) where: Base-Base interactions energy: -48.575 where: short stacking energy: -26.606 Base-Backbone interact. energy: -0.373 local terms energy: -83.887765 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: 0.396 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: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -562.841262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.841262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.841262 (E_RNA) where: Base-Base interactions energy: -399.751 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.395 local terms energy: -162.880695 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -544.233483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.233483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.233483 (E_RNA) where: Base-Base interactions energy: -389.193 where: short stacking energy: -155.312 Base-Backbone interact. energy: -0.006 local terms energy: -155.583976 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -541.120149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.120149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.120149 (E_RNA) where: Base-Base interactions energy: -384.125 where: short stacking energy: -145.118 Base-Backbone interact. energy: -0.374 local terms energy: -158.774137 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.153 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -549.264843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.264843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.264843 (E_RNA) where: Base-Base interactions energy: -391.715 where: short stacking energy: -154.001 Base-Backbone interact. energy: -0.021 local terms energy: -157.528803 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -46.720 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: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -520.064015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.064015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.064015 (E_RNA) where: Base-Base interactions energy: -365.568 where: short stacking energy: -138.028 Base-Backbone interact. energy: -0.251 local terms energy: -154.245158 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -509.594982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.594982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.594982 (E_RNA) where: Base-Base interactions energy: -372.535 where: short stacking energy: -142.889 Base-Backbone interact. energy: -0.173 local terms energy: -136.887409 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -42.299 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: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -510.938259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.938259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.938259 (E_RNA) where: Base-Base interactions energy: -366.375 where: short stacking energy: -144.462 Base-Backbone interact. energy: -0.149 local terms energy: -145.234188 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -488.930905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.930905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.930905 (E_RNA) where: Base-Base interactions energy: -349.755 where: short stacking energy: -130.578 Base-Backbone interact. energy: -0.159 local terms energy: -139.275906 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -458.538681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.538681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.538681 (E_RNA) where: Base-Base interactions energy: -337.168 where: short stacking energy: -133.396 Base-Backbone interact. energy: 1.332 local terms energy: -122.703326 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -135.428813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.428813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.428813 (E_RNA) where: Base-Base interactions energy: -56.281 where: short stacking energy: -29.413 Base-Backbone interact. energy: -1.490 local terms energy: -77.657221 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: 4.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -554.440604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.440604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.440604 (E_RNA) where: Base-Base interactions energy: -389.495 where: short stacking energy: -156.305 Base-Backbone interact. energy: -0.239 local terms energy: -164.706844 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -48.157 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: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -552.405603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.405603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.405603 (E_RNA) where: Base-Base interactions energy: -393.936 where: short stacking energy: -157.958 Base-Backbone interact. energy: -0.016 local terms energy: -158.452969 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -533.777177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.777177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.777177 (E_RNA) where: Base-Base interactions energy: -383.893 where: short stacking energy: -151.026 Base-Backbone interact. energy: -0.016 local terms energy: -150.534830 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -533.400380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.400380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.400380 (E_RNA) where: Base-Base interactions energy: -382.086 where: short stacking energy: -147.499 Base-Backbone interact. energy: -0.004 local terms energy: -151.310438 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -526.284600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.284600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.284600 (E_RNA) where: Base-Base interactions energy: -373.374 where: short stacking energy: -139.689 Base-Backbone interact. energy: -0.208 local terms energy: -152.702072 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -512.194977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.194977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.194977 (E_RNA) where: Base-Base interactions energy: -370.831 where: short stacking energy: -141.759 Base-Backbone interact. energy: -0.002 local terms energy: -141.362544 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -46.149 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: 385 Temperature: 1.200000 Total energy: -490.105202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.105202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.105202 (E_RNA) where: Base-Base interactions energy: -354.097 where: short stacking energy: -139.384 Base-Backbone interact. energy: -0.114 local terms energy: -136.367017 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -481.869355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.869355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.869355 (E_RNA) where: Base-Base interactions energy: -344.304 where: short stacking energy: -130.990 Base-Backbone interact. energy: -0.366 local terms energy: -137.199457 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -35.212 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: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -447.995380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.995380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.995380 (E_RNA) where: Base-Base interactions energy: -321.186 where: short stacking energy: -125.461 Base-Backbone interact. energy: 0.046 local terms energy: -126.855117 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -119.673275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.673275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.673275 (E_RNA) where: Base-Base interactions energy: -40.577 where: short stacking energy: -31.469 Base-Backbone interact. energy: 0.568 local terms energy: -79.664453 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -0.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -550.284286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.284286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.284286 (E_RNA) where: Base-Base interactions energy: -392.783 where: short stacking energy: -160.930 Base-Backbone interact. energy: -0.125 local terms energy: -157.376179 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -548.285538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.285538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.285538 (E_RNA) where: Base-Base interactions energy: -391.154 where: short stacking energy: -154.724 Base-Backbone interact. energy: -0.002 local terms energy: -157.129718 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -545.915857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.915857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.915857 (E_RNA) where: Base-Base interactions energy: -386.575 where: short stacking energy: -151.513 Base-Backbone interact. energy: -0.142 local terms energy: -159.198906 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -49.114 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: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -532.433207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.433207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.433207 (E_RNA) where: Base-Base interactions energy: -377.404 where: short stacking energy: -149.850 Base-Backbone interact. energy: -0.575 local terms energy: -154.860476 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -522.515301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.515301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.515301 (E_RNA) where: Base-Base interactions energy: -368.913 where: short stacking energy: -144.613 Base-Backbone interact. energy: -0.011 local terms energy: -153.591450 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -507.754303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.754303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.754303 (E_RNA) where: Base-Base interactions energy: -363.136 where: short stacking energy: -145.606 Base-Backbone interact. energy: 2.112 local terms energy: -146.730800 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -501.748809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.748809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.748809 (E_RNA) where: Base-Base interactions energy: -360.905 where: short stacking energy: -139.177 Base-Backbone interact. energy: -0.421 local terms energy: -140.422174 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -45.481 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: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -521.718766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.718766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.718766 (E_RNA) where: Base-Base interactions energy: -368.056 where: short stacking energy: -145.534 Base-Backbone interact. energy: -0.295 local terms energy: -153.367506 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -45.894 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: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -452.081288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.081288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.081288 (E_RNA) where: Base-Base interactions energy: -326.331 where: short stacking energy: -117.466 Base-Backbone interact. energy: -0.313 local terms energy: -126.336937 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -122.362814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.362814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.362814 (E_RNA) where: Base-Base interactions energy: -40.189 where: short stacking energy: -36.122 Base-Backbone interact. energy: -0.308 local terms energy: -81.866157 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: 2.312 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: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -553.816142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.816142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.816142 (E_RNA) where: Base-Base interactions energy: -392.188 where: short stacking energy: -156.836 Base-Backbone interact. energy: -0.001 local terms energy: -161.626715 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -553.226674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.226674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.226674 (E_RNA) where: Base-Base interactions energy: -392.328 where: short stacking energy: -154.313 Base-Backbone interact. energy: -0.003 local terms energy: -160.895886 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -52.299 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: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -549.087425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.087425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.087425 (E_RNA) where: Base-Base interactions energy: -387.577 where: short stacking energy: -149.907 Base-Backbone interact. energy: -0.520 local terms energy: -160.989690 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -48.456 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: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -530.447773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.447773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.447773 (E_RNA) where: Base-Base interactions energy: -382.168 where: short stacking energy: -147.092 Base-Backbone interact. energy: -0.002 local terms energy: -148.277348 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -46.051 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: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -519.550019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.550019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.550019 (E_RNA) where: Base-Base interactions energy: -366.686 where: short stacking energy: -140.818 Base-Backbone interact. energy: -0.014 local terms energy: -153.417539 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -505.475733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.475733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.475733 (E_RNA) where: Base-Base interactions energy: -371.783 where: short stacking energy: -139.833 Base-Backbone interact. energy: -0.283 local terms energy: -133.408770 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -42.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -496.777534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.777534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.777534 (E_RNA) where: Base-Base interactions energy: -359.817 where: short stacking energy: -136.973 Base-Backbone interact. energy: -0.093 local terms energy: -136.867263 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -37.449 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: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -507.573297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.573297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.573297 (E_RNA) where: Base-Base interactions energy: -355.989 where: short stacking energy: -137.548 Base-Backbone interact. energy: -0.608 local terms energy: -152.019589 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -469.721131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.721131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.721131 (E_RNA) where: Base-Base interactions energy: -327.028 where: short stacking energy: -118.637 Base-Backbone interact. energy: -0.325 local terms energy: -142.499020 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -128.596614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.596614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.596614 (E_RNA) where: Base-Base interactions energy: -42.828 where: short stacking energy: -37.142 Base-Backbone interact. energy: 0.306 local terms energy: -86.074164 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: 1.811 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: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -558.223982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.223982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.223982 (E_RNA) where: Base-Base interactions energy: -402.795 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.009 local terms energy: -156.191866 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -555.495883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.495883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.495883 (E_RNA) where: Base-Base interactions energy: -392.139 where: short stacking energy: -152.839 Base-Backbone interact. energy: -0.122 local terms energy: -163.234768 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -561.566261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.566261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.566261 (E_RNA) where: Base-Base interactions energy: -389.839 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.587 local terms energy: -172.280563 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -529.346108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.346108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.346108 (E_RNA) where: Base-Base interactions energy: -381.828 where: short stacking energy: -154.579 Base-Backbone interact. energy: -0.011 local terms energy: -147.507151 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -47.266 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: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -528.880265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.880265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.880265 (E_RNA) where: Base-Base interactions energy: -374.649 where: short stacking energy: -148.849 Base-Backbone interact. energy: -0.001 local terms energy: -154.230528 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -48.270 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: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -509.639793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.639793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.639793 (E_RNA) where: Base-Base interactions energy: -372.642 where: short stacking energy: -144.330 Base-Backbone interact. energy: -0.049 local terms energy: -137.549320 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -43.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -508.097611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.097611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.097611 (E_RNA) where: Base-Base interactions energy: -360.745 where: short stacking energy: -140.066 Base-Backbone interact. energy: -0.005 local terms energy: -147.796238 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -43.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -488.626943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.626943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.626943 (E_RNA) where: Base-Base interactions energy: -342.338 where: short stacking energy: -131.232 Base-Backbone interact. energy: -0.182 local terms energy: -146.771898 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -484.288202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.288202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.288202 (E_RNA) where: Base-Base interactions energy: -341.588 where: short stacking energy: -124.514 Base-Backbone interact. energy: -0.000 local terms energy: -143.600867 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -119.598545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.598545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.598545 (E_RNA) where: Base-Base interactions energy: -37.434 where: short stacking energy: -31.698 Base-Backbone interact. energy: -0.796 local terms energy: -81.368391 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: 11.851 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: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -560.524944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.524944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.524944 (E_RNA) where: Base-Base interactions energy: -395.235 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.009 local terms energy: -165.281287 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -50.891 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: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -552.785028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.785028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.785028 (E_RNA) where: Base-Base interactions energy: -396.769 where: short stacking energy: -150.812 Base-Backbone interact. energy: 0.521 local terms energy: -156.537363 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -46.961 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: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -549.581060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.581060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.581060 (E_RNA) where: Base-Base interactions energy: -383.667 where: short stacking energy: -151.800 Base-Backbone interact. energy: -0.126 local terms energy: -165.943485 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -545.853224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.853224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.853224 (E_RNA) where: Base-Base interactions energy: -383.534 where: short stacking energy: -153.961 Base-Backbone interact. energy: -0.001 local terms energy: -162.318078 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -50.663 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: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -528.273209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.273209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.273209 (E_RNA) where: Base-Base interactions energy: -376.350 where: short stacking energy: -152.811 Base-Backbone interact. energy: -0.109 local terms energy: -154.772586 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.958 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -508.191387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.191387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.191387 (E_RNA) where: Base-Base interactions energy: -368.700 where: short stacking energy: -139.822 Base-Backbone interact. energy: -0.013 local terms energy: -139.778225 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -523.544372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.544372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.544372 (E_RNA) where: Base-Base interactions energy: -365.190 where: short stacking energy: -141.024 Base-Backbone interact. energy: -0.002 local terms energy: -158.352779 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -47.006 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: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -492.599992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.599992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.599992 (E_RNA) where: Base-Base interactions energy: -351.930 where: short stacking energy: -133.305 Base-Backbone interact. energy: -0.007 local terms energy: -140.774112 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -42.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -480.488458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.488458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.488458 (E_RNA) where: Base-Base interactions energy: -356.419 where: short stacking energy: -135.079 Base-Backbone interact. energy: -0.513 local terms energy: -124.750019 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -130.613090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.613090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.613090 (E_RNA) where: Base-Base interactions energy: -46.732 where: short stacking energy: -46.828 Base-Backbone interact. energy: -0.418 local terms energy: -83.963281 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -5.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -557.076906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.076906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.076906 (E_RNA) where: Base-Base interactions energy: -397.479 where: short stacking energy: -157.848 Base-Backbone interact. energy: -0.123 local terms energy: -161.418229 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -553.581176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.581176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.581176 (E_RNA) where: Base-Base interactions energy: -386.776 where: short stacking energy: -155.133 Base-Backbone interact. energy: -0.001 local terms energy: -166.804146 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -51.306 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: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -532.711260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.711260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.711260 (E_RNA) where: Base-Base interactions energy: -375.992 where: short stacking energy: -149.301 Base-Backbone interact. energy: -0.136 local terms energy: -157.604336 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -536.523572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.523572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.523572 (E_RNA) where: Base-Base interactions energy: -380.703 where: short stacking energy: -152.229 Base-Backbone interact. energy: -0.053 local terms energy: -155.767737 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -530.042287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.042287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.042287 (E_RNA) where: Base-Base interactions energy: -375.135 where: short stacking energy: -147.764 Base-Backbone interact. energy: -0.001 local terms energy: -155.441053 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -507.651196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.651196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.651196 (E_RNA) where: Base-Base interactions energy: -364.629 where: short stacking energy: -141.207 Base-Backbone interact. energy: -0.210 local terms energy: -142.812922 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -44.687 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: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -513.797636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.797636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.797636 (E_RNA) where: Base-Base interactions energy: -367.875 where: short stacking energy: -145.006 Base-Backbone interact. energy: -0.360 local terms energy: -145.563179 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -43.800 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: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -508.503345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.503345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.503345 (E_RNA) where: Base-Base interactions energy: -359.331 where: short stacking energy: -143.447 Base-Backbone interact. energy: -0.123 local terms energy: -150.251887 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -490.663754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.663754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.663754 (E_RNA) where: Base-Base interactions energy: -351.682 where: short stacking energy: -133.563 Base-Backbone interact. energy: -0.700 local terms energy: -138.282166 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -126.622984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.622984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.622984 (E_RNA) where: Base-Base interactions energy: -43.597 where: short stacking energy: -35.238 Base-Backbone interact. energy: -0.493 local terms energy: -83.001225 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: 11.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -559.943759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.943759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.943759 (E_RNA) where: Base-Base interactions energy: -396.448 where: short stacking energy: -161.111 Base-Backbone interact. energy: -0.002 local terms energy: -163.493430 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -49.374 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: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -552.392616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.392616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.392616 (E_RNA) where: Base-Base interactions energy: -384.674 where: short stacking energy: -150.659 Base-Backbone interact. energy: -0.006 local terms energy: -167.712721 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -50.057 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: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -535.961030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.961030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.961030 (E_RNA) where: Base-Base interactions energy: -376.183 where: short stacking energy: -150.047 Base-Backbone interact. energy: -0.001 local terms energy: -159.777599 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -50.273 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: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -530.996906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.996906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.996906 (E_RNA) where: Base-Base interactions energy: -382.353 where: short stacking energy: -152.189 Base-Backbone interact. energy: -0.002 local terms energy: -148.891129 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -515.742701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.742701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.742701 (E_RNA) where: Base-Base interactions energy: -362.654 where: short stacking energy: -137.512 Base-Backbone interact. energy: -0.549 local terms energy: -152.540165 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -517.840396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.840396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.840396 (E_RNA) where: Base-Base interactions energy: -372.997 where: short stacking energy: -147.132 Base-Backbone interact. energy: -0.003 local terms energy: -144.839839 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -47.239 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: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -496.564757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.564757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.564757 (E_RNA) where: Base-Base interactions energy: -361.251 where: short stacking energy: -131.072 Base-Backbone interact. energy: -0.367 local terms energy: -134.946569 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -44.065 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: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -502.605139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.605139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.605139 (E_RNA) where: Base-Base interactions energy: -371.205 where: short stacking energy: -143.044 Base-Backbone interact. energy: -0.004 local terms energy: -131.395198 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -471.649291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.649291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.649291 (E_RNA) where: Base-Base interactions energy: -327.929 where: short stacking energy: -118.183 Base-Backbone interact. energy: -0.069 local terms energy: -144.232840 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -120.583782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.583782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.583782 (E_RNA) where: Base-Base interactions energy: -43.462 where: short stacking energy: -33.308 Base-Backbone interact. energy: -0.164 local terms energy: -76.957289 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -8.163 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -0.664 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: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -569.114142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.114142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.114142 (E_RNA) where: Base-Base interactions energy: -403.898 where: short stacking energy: -163.037 Base-Backbone interact. energy: -0.032 local terms energy: -165.224344 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -546.184602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.184602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.184602 (E_RNA) where: Base-Base interactions energy: -389.979 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.042 local terms energy: -156.574873 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -536.528329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.528329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.528329 (E_RNA) where: Base-Base interactions energy: -383.757 where: short stacking energy: -149.421 Base-Backbone interact. energy: -0.022 local terms energy: -152.749921 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -48.359 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: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -533.919201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.919201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.919201 (E_RNA) where: Base-Base interactions energy: -375.785 where: short stacking energy: -147.675 Base-Backbone interact. energy: -0.169 local terms energy: -157.964872 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -44.456 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: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -517.656971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.656971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.656971 (E_RNA) where: Base-Base interactions energy: -362.466 where: short stacking energy: -139.967 Base-Backbone interact. energy: -0.007 local terms energy: -155.183614 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -43.144 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: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -519.024901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.024901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.024901 (E_RNA) where: Base-Base interactions energy: -359.947 where: short stacking energy: -143.733 Base-Backbone interact. energy: -0.006 local terms energy: -159.072062 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -493.248196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.248196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.248196 (E_RNA) where: Base-Base interactions energy: -360.918 where: short stacking energy: -133.003 Base-Backbone interact. energy: 0.437 local terms energy: -132.766903 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -43.800 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: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -479.166515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.166515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.166515 (E_RNA) where: Base-Base interactions energy: -331.969 where: short stacking energy: -124.860 Base-Backbone interact. energy: -0.269 local terms energy: -146.928551 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -39.808 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: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -445.985532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.985532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.985532 (E_RNA) where: Base-Base interactions energy: -314.775 where: short stacking energy: -119.623 Base-Backbone interact. energy: 0.939 local terms energy: -132.149598 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -36.498 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: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -119.836007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.836007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.836007 (E_RNA) where: Base-Base interactions energy: -32.293 where: short stacking energy: -29.851 Base-Backbone interact. energy: -0.395 local terms energy: -87.148115 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: 6.002 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: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -552.721252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.721252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.721252 (E_RNA) where: Base-Base interactions energy: -393.298 where: short stacking energy: -159.376 Base-Backbone interact. energy: -0.003 local terms energy: -161.610079 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -550.496506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.496506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.496506 (E_RNA) where: Base-Base interactions energy: -390.901 where: short stacking energy: -158.421 Base-Backbone interact. energy: -0.002 local terms energy: -159.604214 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -543.087946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.087946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.087946 (E_RNA) where: Base-Base interactions energy: -383.843 where: short stacking energy: -150.660 Base-Backbone interact. energy: -0.009 local terms energy: -159.235179 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -48.427 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: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -534.830527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.830527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.830527 (E_RNA) where: Base-Base interactions energy: -373.326 where: short stacking energy: -153.009 Base-Backbone interact. energy: -0.041 local terms energy: -161.463089 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -522.436847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.436847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.436847 (E_RNA) where: Base-Base interactions energy: -380.501 where: short stacking energy: -149.027 Base-Backbone interact. energy: -0.001 local terms energy: -141.935099 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -48.324 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: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -523.983706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.983706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.983706 (E_RNA) where: Base-Base interactions energy: -376.194 where: short stacking energy: -148.326 Base-Backbone interact. energy: 0.328 local terms energy: -148.117912 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -49.520 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: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -504.267549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.267549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.267549 (E_RNA) where: Base-Base interactions energy: -365.292 where: short stacking energy: -141.900 Base-Backbone interact. energy: -0.132 local terms energy: -139.201346 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -454.829499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.829499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.829499 (E_RNA) where: Base-Base interactions energy: -322.457 where: short stacking energy: -118.104 Base-Backbone interact. energy: -0.143 local terms energy: -132.229915 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -33.511 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: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -453.801956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.801956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.801956 (E_RNA) where: Base-Base interactions energy: -323.121 where: short stacking energy: -112.756 Base-Backbone interact. energy: -0.229 local terms energy: -130.451924 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -122.597690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.597690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.597690 (E_RNA) where: Base-Base interactions energy: -38.431 where: short stacking energy: -38.431 Base-Backbone interact. energy: -0.377 local terms energy: -83.790329 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: 8.583 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: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -559.843380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.843380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.843380 (E_RNA) where: Base-Base interactions energy: -396.912 where: short stacking energy: -153.225 Base-Backbone interact. energy: -0.003 local terms energy: -162.928295 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -546.556066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.556066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.556066 (E_RNA) where: Base-Base interactions energy: -384.848 where: short stacking energy: -151.390 Base-Backbone interact. energy: -0.005 local terms energy: -161.774292 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -542.630908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.630908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.630908 (E_RNA) where: Base-Base interactions energy: -389.960 where: short stacking energy: -149.921 Base-Backbone interact. energy: -0.001 local terms energy: -152.669557 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -46.758 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: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -543.273187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.273187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.273187 (E_RNA) where: Base-Base interactions energy: -386.070 where: short stacking energy: -155.946 Base-Backbone interact. energy: -0.052 local terms energy: -157.150751 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -530.845486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.845486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.845486 (E_RNA) where: Base-Base interactions energy: -377.995 where: short stacking energy: -148.582 Base-Backbone interact. energy: -0.053 local terms energy: -153.182905 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -515.441131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.441131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.441131 (E_RNA) where: Base-Base interactions energy: -368.605 where: short stacking energy: -147.701 Base-Backbone interact. energy: -0.003 local terms energy: -146.843721 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -483.510376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.510376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.510376 (E_RNA) where: Base-Base interactions energy: -350.013 where: short stacking energy: -140.618 Base-Backbone interact. energy: -0.021 local terms energy: -133.852451 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -498.279574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.279574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.279574 (E_RNA) where: Base-Base interactions energy: -360.603 where: short stacking energy: -140.635 Base-Backbone interact. energy: -0.008 local terms energy: -138.002017 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -504.227166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.227166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.227166 (E_RNA) where: Base-Base interactions energy: -358.584 where: short stacking energy: -135.637 Base-Backbone interact. energy: -0.104 local terms energy: -145.539345 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -44.627 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: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -139.241061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.241061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.241061 (E_RNA) where: Base-Base interactions energy: -59.849 where: short stacking energy: -37.743 Base-Backbone interact. energy: -0.350 local terms energy: -79.042053 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: 2.283 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: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -559.221548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.221548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.221548 (E_RNA) where: Base-Base interactions energy: -395.317 where: short stacking energy: -156.526 Base-Backbone interact. energy: -0.130 local terms energy: -163.775302 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -546.517713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.517713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.517713 (E_RNA) where: Base-Base interactions energy: -393.744 where: short stacking energy: -154.465 Base-Backbone interact. energy: 0.782 local terms energy: -153.556030 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -536.766201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.766201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.766201 (E_RNA) where: Base-Base interactions energy: -376.236 where: short stacking energy: -155.383 Base-Backbone interact. energy: -0.006 local terms energy: -160.524847 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -49.786 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: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -534.856802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.856802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.856802 (E_RNA) where: Base-Base interactions energy: -383.021 where: short stacking energy: -150.603 Base-Backbone interact. energy: -0.185 local terms energy: -151.650700 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -531.427005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.427005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.427005 (E_RNA) where: Base-Base interactions energy: -379.891 where: short stacking energy: -145.996 Base-Backbone interact. energy: -0.747 local terms energy: -150.789068 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -47.162 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: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -520.216658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.216658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.216658 (E_RNA) where: Base-Base interactions energy: -364.312 where: short stacking energy: -144.727 Base-Backbone interact. energy: -0.007 local terms energy: -155.897141 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -46.044 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: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -492.092778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.092778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.092778 (E_RNA) where: Base-Base interactions energy: -360.279 where: short stacking energy: -139.437 Base-Backbone interact. energy: -0.197 local terms energy: -131.684927 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -490.948498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.948498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.948498 (E_RNA) where: Base-Base interactions energy: -353.268 where: short stacking energy: -129.661 Base-Backbone interact. energy: -0.293 local terms energy: -146.490974 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 9.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -497.359384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.359384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.359384 (E_RNA) where: Base-Base interactions energy: -352.411 where: short stacking energy: -136.709 Base-Backbone interact. energy: -0.002 local terms energy: -145.117200 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -141.273983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.273983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.273983 (E_RNA) where: Base-Base interactions energy: -58.288 where: short stacking energy: -51.144 Base-Backbone interact. energy: -0.196 local terms energy: -82.790097 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -7.325 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: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -554.887789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.887789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.887789 (E_RNA) where: Base-Base interactions energy: -391.476 where: short stacking energy: -156.003 Base-Backbone interact. energy: 0.663 local terms energy: -164.074449 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -51.988 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: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -551.223508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.223508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.223508 (E_RNA) where: Base-Base interactions energy: -394.658 where: short stacking energy: -153.802 Base-Backbone interact. energy: -0.062 local terms energy: -156.504465 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -534.636012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.636012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.636012 (E_RNA) where: Base-Base interactions energy: -376.704 where: short stacking energy: -150.938 Base-Backbone interact. energy: -0.875 local terms energy: -157.057594 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -540.798448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.798448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.798448 (E_RNA) where: Base-Base interactions energy: -384.587 where: short stacking energy: -150.378 Base-Backbone interact. energy: -0.081 local terms energy: -156.130605 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -516.951687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.951687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.951687 (E_RNA) where: Base-Base interactions energy: -381.963 where: short stacking energy: -147.188 Base-Backbone interact. energy: 1.229 local terms energy: -137.777334 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -522.256336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.256336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.256336 (E_RNA) where: Base-Base interactions energy: -373.489 where: short stacking energy: -147.634 Base-Backbone interact. energy: -0.001 local terms energy: -148.766509 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -506.271088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.271088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.271088 (E_RNA) where: Base-Base interactions energy: -367.277 where: short stacking energy: -137.526 Base-Backbone interact. energy: -0.001 local terms energy: -139.178831 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -476.680301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.680301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.680301 (E_RNA) where: Base-Base interactions energy: -354.536 where: short stacking energy: -134.620 Base-Backbone interact. energy: -0.166 local terms energy: -121.978255 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -41.813 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: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -461.250282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.250282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.250282 (E_RNA) where: Base-Base interactions energy: -345.892 where: short stacking energy: -125.902 Base-Backbone interact. energy: -0.541 local terms energy: -114.816895 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -39.973 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: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -120.072067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.072067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.072067 (E_RNA) where: Base-Base interactions energy: -48.317 where: short stacking energy: -35.620 Base-Backbone interact. energy: 3.546 local terms energy: -75.731852 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: 3.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -562.985535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.985535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.985535 (E_RNA) where: Base-Base interactions energy: -391.224 where: short stacking energy: -152.402 Base-Backbone interact. energy: -0.000 local terms energy: -171.761003 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -50.988 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: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -560.232910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.232910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.232910 (E_RNA) where: Base-Base interactions energy: -398.607 where: short stacking energy: -155.148 Base-Backbone interact. energy: -0.411 local terms energy: -161.214862 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -541.019147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.019147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.019147 (E_RNA) where: Base-Base interactions energy: -386.819 where: short stacking energy: -149.711 Base-Backbone interact. energy: -0.020 local terms energy: -155.035425 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -536.431349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.431349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.431349 (E_RNA) where: Base-Base interactions energy: -385.579 where: short stacking energy: -150.665 Base-Backbone interact. energy: -0.233 local terms energy: -150.619897 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -532.906517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.906517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.906517 (E_RNA) where: Base-Base interactions energy: -379.182 where: short stacking energy: -150.362 Base-Backbone interact. energy: -0.043 local terms energy: -154.140387 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -525.617676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.617676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.617676 (E_RNA) where: Base-Base interactions energy: -370.192 where: short stacking energy: -139.381 Base-Backbone interact. energy: -0.016 local terms energy: -155.409401 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -45.324 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: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -515.846856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.846856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.846856 (E_RNA) where: Base-Base interactions energy: -364.573 where: short stacking energy: -140.961 Base-Backbone interact. energy: 0.269 local terms energy: -151.542322 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -43.956 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: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -492.509833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.509833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.509833 (E_RNA) where: Base-Base interactions energy: -353.555 where: short stacking energy: -127.983 Base-Backbone interact. energy: -0.008 local terms energy: -138.947077 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -487.941520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.941520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.941520 (E_RNA) where: Base-Base interactions energy: -351.307 where: short stacking energy: -134.986 Base-Backbone interact. energy: -0.175 local terms energy: -139.534110 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -129.747631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.747631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.747631 (E_RNA) where: Base-Base interactions energy: -55.558 where: short stacking energy: -40.482 Base-Backbone interact. energy: -0.505 local terms energy: -75.521847 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: 0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -563.708548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.708548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.708548 (E_RNA) where: Base-Base interactions energy: -399.940 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.045 local terms energy: -163.723473 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -50.928 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: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -552.885198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.885198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.885198 (E_RNA) where: Base-Base interactions energy: -388.634 where: short stacking energy: -155.903 Base-Backbone interact. energy: -0.045 local terms energy: -165.102103 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -548.390542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.390542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.390542 (E_RNA) where: Base-Base interactions energy: -383.452 where: short stacking energy: -156.445 Base-Backbone interact. energy: -0.003 local terms energy: -165.532984 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -534.941387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.941387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.941387 (E_RNA) where: Base-Base interactions energy: -378.456 where: short stacking energy: -154.509 Base-Backbone interact. energy: -0.516 local terms energy: -156.068368 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -523.237076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.237076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.237076 (E_RNA) where: Base-Base interactions energy: -378.596 where: short stacking energy: -150.025 Base-Backbone interact. energy: -0.291 local terms energy: -144.702756 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -515.134510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.134510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.134510 (E_RNA) where: Base-Base interactions energy: -375.059 where: short stacking energy: -148.483 Base-Backbone interact. energy: -0.279 local terms energy: -139.795706 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -45.652 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: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -500.353491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.353491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.353491 (E_RNA) where: Base-Base interactions energy: -367.880 where: short stacking energy: -141.634 Base-Backbone interact. energy: -0.417 local terms energy: -132.149737 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -497.629852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.629852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.629852 (E_RNA) where: Base-Base interactions energy: -358.167 where: short stacking energy: -135.147 Base-Backbone interact. energy: -0.046 local terms energy: -139.416739 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -42.885 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: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -480.203670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.203670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.203670 (E_RNA) where: Base-Base interactions energy: -335.188 where: short stacking energy: -123.723 Base-Backbone interact. energy: 0.758 local terms energy: -145.773209 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -40.918 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: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -123.439784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.439784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.439784 (E_RNA) where: Base-Base interactions energy: -41.768 where: short stacking energy: -41.689 Base-Backbone interact. energy: -0.396 local terms energy: -81.275819 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: 0.292 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: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -567.010929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.010929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.010929 (E_RNA) where: Base-Base interactions energy: -400.359 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.001 local terms energy: -168.360129 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -549.990050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.990050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.990050 (E_RNA) where: Base-Base interactions energy: -391.287 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.026 local terms energy: -162.091893 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.415 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -539.778260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.778260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.778260 (E_RNA) where: Base-Base interactions energy: -384.085 where: short stacking energy: -144.623 Base-Backbone interact. energy: 0.004 local terms energy: -155.697448 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -517.265848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.265848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.265848 (E_RNA) where: Base-Base interactions energy: -377.411 where: short stacking energy: -142.401 Base-Backbone interact. energy: -0.138 local terms energy: -139.716833 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -46.681 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: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -523.857611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.857611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.857611 (E_RNA) where: Base-Base interactions energy: -389.111 where: short stacking energy: -155.830 Base-Backbone interact. energy: 0.154 local terms energy: -136.085132 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -523.036510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.036510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.036510 (E_RNA) where: Base-Base interactions energy: -374.505 where: short stacking energy: -144.596 Base-Backbone interact. energy: -0.004 local terms energy: -148.702178 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -499.033680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.033680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.033680 (E_RNA) where: Base-Base interactions energy: -360.649 where: short stacking energy: -141.111 Base-Backbone interact. energy: 0.441 local terms energy: -138.957464 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -499.836931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.836931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.836931 (E_RNA) where: Base-Base interactions energy: -359.112 where: short stacking energy: -136.527 Base-Backbone interact. energy: -0.113 local terms energy: -140.612457 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -43.931 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: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -483.003244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.003244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.003244 (E_RNA) where: Base-Base interactions energy: -351.718 where: short stacking energy: -131.784 Base-Backbone interact. energy: -0.157 local terms energy: -131.213244 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -146.137872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.137872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.137872 (E_RNA) where: Base-Base interactions energy: -60.942 where: short stacking energy: -36.816 Base-Backbone interact. energy: -0.687 local terms energy: -84.508555 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -2.789 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: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -551.343703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.343703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.343703 (E_RNA) where: Base-Base interactions energy: -383.965 where: short stacking energy: -153.878 Base-Backbone interact. energy: -0.025 local terms energy: -168.157909 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -556.436228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.436228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.436228 (E_RNA) where: Base-Base interactions energy: -395.970 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.003 local terms energy: -160.706372 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -543.827908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.827908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.827908 (E_RNA) where: Base-Base interactions energy: -390.505 where: short stacking energy: -151.901 Base-Backbone interact. energy: 0.337 local terms energy: -153.659648 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -526.761504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.761504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.761504 (E_RNA) where: Base-Base interactions energy: -374.445 where: short stacking energy: -145.712 Base-Backbone interact. energy: -0.004 local terms energy: -152.313220 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -45.014 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: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -532.006242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.006242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.006242 (E_RNA) where: Base-Base interactions energy: -366.693 where: short stacking energy: -151.189 Base-Backbone interact. energy: -0.317 local terms energy: -164.996229 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -48.397 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: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -511.594749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.594749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.594749 (E_RNA) where: Base-Base interactions energy: -366.775 where: short stacking energy: -138.768 Base-Backbone interact. energy: -0.123 local terms energy: -144.696809 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -47.422 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: 400 Temperature: 1.200000 Total energy: -504.478788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.478788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.478788 (E_RNA) where: Base-Base interactions energy: -359.214 where: short stacking energy: -144.316 Base-Backbone interact. energy: 0.099 local terms energy: -145.363252 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -46.107 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: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -496.816854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.816854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.816854 (E_RNA) where: Base-Base interactions energy: -353.309 where: short stacking energy: -133.948 Base-Backbone interact. energy: -0.064 local terms energy: -143.444038 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -43.240 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: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -437.777578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.777578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.777578 (E_RNA) where: Base-Base interactions energy: -308.744 where: short stacking energy: -116.471 Base-Backbone interact. energy: -0.368 local terms energy: -130.105573 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -125.470364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.470364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.470364 (E_RNA) where: Base-Base interactions energy: -53.507 where: short stacking energy: -44.701 Base-Backbone interact. energy: 0.795 local terms energy: -72.758213 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: 1.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -550.601674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.601674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.601674 (E_RNA) where: Base-Base interactions energy: -390.464 where: short stacking energy: -158.157 Base-Backbone interact. energy: 0.097 local terms energy: -161.668680 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -556.005630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.005630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.005630 (E_RNA) where: Base-Base interactions energy: -387.391 where: short stacking energy: -156.012 Base-Backbone interact. energy: -0.002 local terms energy: -168.685431 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -541.649863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.649863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.649863 (E_RNA) where: Base-Base interactions energy: -390.919 where: short stacking energy: -149.861 Base-Backbone interact. energy: -0.100 local terms energy: -151.316650 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -45.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -538.929293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.929293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.929293 (E_RNA) where: Base-Base interactions energy: -374.971 where: short stacking energy: -139.791 Base-Backbone interact. energy: -0.002 local terms energy: -164.592828 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -529.475495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.475495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.475495 (E_RNA) where: Base-Base interactions energy: -379.890 where: short stacking energy: -144.203 Base-Backbone interact. energy: -0.001 local terms energy: -149.584782 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -44.813 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: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -522.394449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.394449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.394449 (E_RNA) where: Base-Base interactions energy: -377.781 where: short stacking energy: -153.173 Base-Backbone interact. energy: -0.169 local terms energy: -144.444359 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -49.102 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: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -505.933024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.933024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.933024 (E_RNA) where: Base-Base interactions energy: -365.881 where: short stacking energy: -149.547 Base-Backbone interact. energy: -0.213 local terms energy: -141.131028 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -503.472297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.472297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.472297 (E_RNA) where: Base-Base interactions energy: -355.623 where: short stacking energy: -140.170 Base-Backbone interact. energy: -0.337 local terms energy: -147.512383 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -44.994 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: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -485.111924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.111924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.111924 (E_RNA) where: Base-Base interactions energy: -357.558 where: short stacking energy: -135.804 Base-Backbone interact. energy: -0.201 local terms energy: -127.611775 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -125.110511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.110511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.110511 (E_RNA) where: Base-Base interactions energy: -49.645 where: short stacking energy: -31.574 Base-Backbone interact. energy: 0.918 local terms energy: -77.139299 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: 1.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -558.948284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.948284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.948284 (E_RNA) where: Base-Base interactions energy: -394.871 where: short stacking energy: -159.103 Base-Backbone interact. energy: -0.468 local terms energy: -163.609390 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -49.276 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: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -538.663536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.663536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.663536 (E_RNA) where: Base-Base interactions energy: -381.246 where: short stacking energy: -146.101 Base-Backbone interact. energy: -0.015 local terms energy: -160.596288 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -545.112057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.112057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.112057 (E_RNA) where: Base-Base interactions energy: -387.746 where: short stacking energy: -150.555 Base-Backbone interact. energy: -0.093 local terms energy: -157.641271 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -536.817544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.817544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.817544 (E_RNA) where: Base-Base interactions energy: -384.670 where: short stacking energy: -150.753 Base-Backbone interact. energy: -0.001 local terms energy: -153.062172 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -525.008382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.008382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.008382 (E_RNA) where: Base-Base interactions energy: -373.295 where: short stacking energy: -149.451 Base-Backbone interact. energy: 0.424 local terms energy: -152.137470 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -46.248 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: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -517.517083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.517083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.517083 (E_RNA) where: Base-Base interactions energy: -364.418 where: short stacking energy: -144.785 Base-Backbone interact. energy: -0.106 local terms energy: -153.378409 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -514.327796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.327796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.327796 (E_RNA) where: Base-Base interactions energy: -369.250 where: short stacking energy: -144.653 Base-Backbone interact. energy: -0.005 local terms energy: -147.678689 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.606 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -487.340775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.340775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.340775 (E_RNA) where: Base-Base interactions energy: -348.606 where: short stacking energy: -128.656 Base-Backbone interact. energy: -0.096 local terms energy: -138.637939 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -486.047290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.047290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.047290 (E_RNA) where: Base-Base interactions energy: -364.937 where: short stacking energy: -138.597 Base-Backbone interact. energy: 1.174 local terms energy: -122.284014 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -43.792 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: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -133.183116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.183116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.183116 (E_RNA) where: Base-Base interactions energy: -41.402 where: short stacking energy: -33.169 Base-Backbone interact. energy: -0.021 local terms energy: -91.759943 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -3.123 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: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -563.106565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.106565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.106565 (E_RNA) where: Base-Base interactions energy: -392.282 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.001 local terms energy: -170.824268 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -537.464092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.464092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.464092 (E_RNA) where: Base-Base interactions energy: -383.224 where: short stacking energy: -149.794 Base-Backbone interact. energy: -0.018 local terms energy: -154.222425 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -45.008 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: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -539.400676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.400676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.400676 (E_RNA) where: Base-Base interactions energy: -380.449 where: short stacking energy: -155.940 Base-Backbone interact. energy: -0.157 local terms energy: -158.794589 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -530.362898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.362898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.362898 (E_RNA) where: Base-Base interactions energy: -378.942 where: short stacking energy: -146.070 Base-Backbone interact. energy: -0.033 local terms energy: -151.795997 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -534.027416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.027416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.027416 (E_RNA) where: Base-Base interactions energy: -380.827 where: short stacking energy: -148.741 Base-Backbone interact. energy: -0.031 local terms energy: -153.168901 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -43.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -516.921993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.921993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.921993 (E_RNA) where: Base-Base interactions energy: -370.959 where: short stacking energy: -145.370 Base-Backbone interact. energy: -0.572 local terms energy: -145.691208 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -513.305046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.305046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.305046 (E_RNA) where: Base-Base interactions energy: -370.997 where: short stacking energy: -140.610 Base-Backbone interact. energy: -0.001 local terms energy: -144.718348 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.412 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -502.336315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.336315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.336315 (E_RNA) where: Base-Base interactions energy: -360.755 where: short stacking energy: -130.490 Base-Backbone interact. energy: -0.092 local terms energy: -142.048591 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -485.489504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.489504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.489504 (E_RNA) where: Base-Base interactions energy: -345.018 where: short stacking energy: -132.358 Base-Backbone interact. energy: -0.001 local terms energy: -140.470616 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -43.044 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: 403 Temperature: 1.350000 Total energy: -124.904437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.904437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.904437 (E_RNA) where: Base-Base interactions energy: -43.297 where: short stacking energy: -27.660 Base-Backbone interact. energy: 1.045 local terms energy: -83.061143 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: 1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -547.964059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.964059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.964059 (E_RNA) where: Base-Base interactions energy: -394.739 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.289 local terms energy: -154.460431 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -547.452374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.452374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.452374 (E_RNA) where: Base-Base interactions energy: -385.795 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.094 local terms energy: -161.563311 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -45.149 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: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -528.656180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.656180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.656180 (E_RNA) where: Base-Base interactions energy: -384.120 where: short stacking energy: -148.624 Base-Backbone interact. energy: -0.283 local terms energy: -144.425627 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -539.683960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.683960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.683960 (E_RNA) where: Base-Base interactions energy: -373.271 where: short stacking energy: -146.448 Base-Backbone interact. energy: -0.021 local terms energy: -166.391370 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -526.095106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.095106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.095106 (E_RNA) where: Base-Base interactions energy: -373.123 where: short stacking energy: -141.771 Base-Backbone interact. energy: -0.027 local terms energy: -152.945701 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -45.511 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: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -523.409751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.409751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.409751 (E_RNA) where: Base-Base interactions energy: -369.710 where: short stacking energy: -145.756 Base-Backbone interact. energy: -0.005 local terms energy: -153.694118 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -47.475 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: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -518.799820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.799820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.799820 (E_RNA) where: Base-Base interactions energy: -366.689 where: short stacking energy: -138.439 Base-Backbone interact. energy: -0.006 local terms energy: -153.293707 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -503.152678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.152678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.152678 (E_RNA) where: Base-Base interactions energy: -355.572 where: short stacking energy: -137.158 Base-Backbone interact. energy: -0.170 local terms energy: -151.089257 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.679 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -467.486273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.486273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.486273 (E_RNA) where: Base-Base interactions energy: -342.089 where: short stacking energy: -128.103 Base-Backbone interact. energy: -0.002 local terms energy: -125.673372 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -143.996505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.996505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.996505 (E_RNA) where: Base-Base interactions energy: -80.426 where: short stacking energy: -33.947 Base-Backbone interact. energy: -1.363 local terms energy: -62.208299 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: 8.929 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: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -550.565668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.565668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.565668 (E_RNA) where: Base-Base interactions energy: -401.147 where: short stacking energy: -157.382 Base-Backbone interact. energy: -0.006 local terms energy: -149.413135 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -47.804 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: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -543.350047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.350047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.350047 (E_RNA) where: Base-Base interactions energy: -392.729 where: short stacking energy: -155.035 Base-Backbone interact. energy: -0.001 local terms energy: -150.675821 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -527.482005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.482005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.482005 (E_RNA) where: Base-Base interactions energy: -375.133 where: short stacking energy: -150.970 Base-Backbone interact. energy: -0.176 local terms energy: -153.706209 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -540.422876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.422876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.422876 (E_RNA) where: Base-Base interactions energy: -379.094 where: short stacking energy: -149.031 Base-Backbone interact. energy: -0.316 local terms energy: -161.012995 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -47.265 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: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -541.996299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.996299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.996299 (E_RNA) where: Base-Base interactions energy: -387.907 where: short stacking energy: -155.288 Base-Backbone interact. energy: -0.126 local terms energy: -153.963815 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -49.424 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: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -520.763802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.763802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.763802 (E_RNA) where: Base-Base interactions energy: -366.222 where: short stacking energy: -143.754 Base-Backbone interact. energy: -0.004 local terms energy: -155.360189 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -513.859716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.859716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.859716 (E_RNA) where: Base-Base interactions energy: -365.590 where: short stacking energy: -132.113 Base-Backbone interact. energy: -0.040 local terms energy: -148.229794 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -46.276 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: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -494.610930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.610930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.610930 (E_RNA) where: Base-Base interactions energy: -352.503 where: short stacking energy: -130.602 Base-Backbone interact. energy: -0.629 local terms energy: -141.697807 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -489.227317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.227317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.227317 (E_RNA) where: Base-Base interactions energy: -344.881 where: short stacking energy: -132.420 Base-Backbone interact. energy: -0.009 local terms energy: -144.337078 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -43.949 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: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -121.156124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.156124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.156124 (E_RNA) where: Base-Base interactions energy: -50.649 where: short stacking energy: -43.783 Base-Backbone interact. energy: -0.175 local terms energy: -70.332417 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -5.681 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -0.905 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: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -554.928079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.928079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.928079 (E_RNA) where: Base-Base interactions energy: -393.903 where: short stacking energy: -152.966 Base-Backbone interact. energy: -0.125 local terms energy: -160.900210 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -548.796717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.796717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.796717 (E_RNA) where: Base-Base interactions energy: -393.231 where: short stacking energy: -156.730 Base-Backbone interact. energy: -0.051 local terms energy: -155.514162 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -48.563 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: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -540.391542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.391542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.391542 (E_RNA) where: Base-Base interactions energy: -382.443 where: short stacking energy: -156.693 Base-Backbone interact. energy: -0.133 local terms energy: -160.256057 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.440 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -533.984444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.984444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.984444 (E_RNA) where: Base-Base interactions energy: -378.145 where: short stacking energy: -144.654 Base-Backbone interact. energy: -0.002 local terms energy: -156.574366 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -525.585286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.585286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.585286 (E_RNA) where: Base-Base interactions energy: -368.412 where: short stacking energy: -139.590 Base-Backbone interact. energy: 0.002 local terms energy: -157.732017 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -512.155697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.155697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.155697 (E_RNA) where: Base-Base interactions energy: -361.821 where: short stacking energy: -145.496 Base-Backbone interact. energy: -0.675 local terms energy: -149.658918 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -45.951 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: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -518.094581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.094581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.094581 (E_RNA) where: Base-Base interactions energy: -379.925 where: short stacking energy: -156.293 Base-Backbone interact. energy: -0.001 local terms energy: -138.168678 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -487.110697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.110697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.110697 (E_RNA) where: Base-Base interactions energy: -359.031 where: short stacking energy: -139.233 Base-Backbone interact. energy: -0.042 local terms energy: -128.037930 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -42.909 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: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -492.527421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.527421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.527421 (E_RNA) where: Base-Base interactions energy: -350.074 where: short stacking energy: -144.356 Base-Backbone interact. energy: -0.095 local terms energy: -142.474762 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -137.849046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.849046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.849046 (E_RNA) where: Base-Base interactions energy: -43.478 where: short stacking energy: -38.225 Base-Backbone interact. energy: -0.077 local terms energy: -94.294814 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -1.748 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: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -554.634996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.634996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.634996 (E_RNA) where: Base-Base interactions energy: -395.549 where: short stacking energy: -154.918 Base-Backbone interact. energy: -0.003 local terms energy: -159.733243 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -546.162028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.162028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.162028 (E_RNA) where: Base-Base interactions energy: -389.334 where: short stacking energy: -156.681 Base-Backbone interact. energy: 0.404 local terms energy: -157.342067 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -538.907407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.907407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.907407 (E_RNA) where: Base-Base interactions energy: -384.593 where: short stacking energy: -154.852 Base-Backbone interact. energy: -0.588 local terms energy: -153.784677 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -537.584257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.584257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.584257 (E_RNA) where: Base-Base interactions energy: -381.100 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.319 local terms energy: -156.164921 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -528.324773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.324773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.324773 (E_RNA) where: Base-Base interactions energy: -366.666 where: short stacking energy: -145.327 Base-Backbone interact. energy: -0.003 local terms energy: -161.659255 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -520.372101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.372101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.372101 (E_RNA) where: Base-Base interactions energy: -374.488 where: short stacking energy: -143.996 Base-Backbone interact. energy: -0.453 local terms energy: -145.431682 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -513.185183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.185183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.185183 (E_RNA) where: Base-Base interactions energy: -368.993 where: short stacking energy: -143.999 Base-Backbone interact. energy: -0.003 local terms energy: -144.422489 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -497.052438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.052438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.052438 (E_RNA) where: Base-Base interactions energy: -361.109 where: short stacking energy: -145.394 Base-Backbone interact. energy: -0.041 local terms energy: -135.901869 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -484.014728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.014728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.014728 (E_RNA) where: Base-Base interactions energy: -343.124 where: short stacking energy: -137.195 Base-Backbone interact. energy: -0.071 local terms energy: -140.819645 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -43.761 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: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -119.299909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.299909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.299909 (E_RNA) where: Base-Base interactions energy: -44.154 where: short stacking energy: -34.411 Base-Backbone interact. energy: -1.366 local terms energy: -73.780481 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -8.788 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: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -550.299883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.299883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.299883 (E_RNA) where: Base-Base interactions energy: -390.161 where: short stacking energy: -153.391 Base-Backbone interact. energy: 0.409 local terms energy: -160.547601 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -553.550891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.550891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.550891 (E_RNA) where: Base-Base interactions energy: -392.188 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.003 local terms energy: -161.374751 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -539.665925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.665925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.665925 (E_RNA) where: Base-Base interactions energy: -381.450 where: short stacking energy: -144.711 Base-Backbone interact. energy: -0.130 local terms energy: -160.900976 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.816 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -533.201357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.201357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.201357 (E_RNA) where: Base-Base interactions energy: -388.381 where: short stacking energy: -153.477 Base-Backbone interact. energy: -0.041 local terms energy: -145.734970 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -524.182365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.182365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.182365 (E_RNA) where: Base-Base interactions energy: -378.432 where: short stacking energy: -144.198 Base-Backbone interact. energy: -0.095 local terms energy: -145.655064 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -44.808 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: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -522.166619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.166619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.166619 (E_RNA) where: Base-Base interactions energy: -384.865 where: short stacking energy: -151.704 Base-Backbone interact. energy: -0.048 local terms energy: -137.486179 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -498.349408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.349408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.349408 (E_RNA) where: Base-Base interactions energy: -353.135 where: short stacking energy: -134.480 Base-Backbone interact. energy: -0.041 local terms energy: -145.172519 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -508.826623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.826623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.826623 (E_RNA) where: Base-Base interactions energy: -373.192 where: short stacking energy: -153.378 Base-Backbone interact. energy: -0.006 local terms energy: -135.627832 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -501.010716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.010716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.010716 (E_RNA) where: Base-Base interactions energy: -353.135 where: short stacking energy: -136.356 Base-Backbone interact. energy: 0.369 local terms energy: -148.244449 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -117.470074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.470074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.470074 (E_RNA) where: Base-Base interactions energy: -42.853 where: short stacking energy: -32.675 Base-Backbone interact. energy: -0.469 local terms energy: -74.148167 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: 1.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -558.639178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.639178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.639178 (E_RNA) where: Base-Base interactions energy: -394.486 where: short stacking energy: -158.256 Base-Backbone interact. energy: -0.305 local terms energy: -163.848487 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -544.534195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.534195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.534195 (E_RNA) where: Base-Base interactions energy: -393.983 where: short stacking energy: -159.489 Base-Backbone interact. energy: -0.007 local terms energy: -152.312621 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -550.901575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.901575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.901575 (E_RNA) where: Base-Base interactions energy: -387.600 where: short stacking energy: -155.423 Base-Backbone interact. energy: -0.044 local terms energy: -163.257407 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -50.179 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: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -538.744126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.744126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.744126 (E_RNA) where: Base-Base interactions energy: -384.153 where: short stacking energy: -152.032 Base-Backbone interact. energy: -0.001 local terms energy: -154.589648 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -48.422 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: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -530.908043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.908043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.908043 (E_RNA) where: Base-Base interactions energy: -372.363 where: short stacking energy: -145.639 Base-Backbone interact. energy: -0.001 local terms energy: -158.779265 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -509.507951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.507951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.507951 (E_RNA) where: Base-Base interactions energy: -361.170 where: short stacking energy: -137.408 Base-Backbone interact. energy: -0.089 local terms energy: -148.753636 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -493.132256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.132256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.132256 (E_RNA) where: Base-Base interactions energy: -351.281 where: short stacking energy: -135.063 Base-Backbone interact. energy: -0.701 local terms energy: -141.150723 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -41.791 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: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -506.750858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.750858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.750858 (E_RNA) where: Base-Base interactions energy: -367.416 where: short stacking energy: -149.657 Base-Backbone interact. energy: -0.006 local terms energy: -139.328598 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -46.996 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: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -487.259595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.259595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.259595 (E_RNA) where: Base-Base interactions energy: -352.073 where: short stacking energy: -139.772 Base-Backbone interact. energy: -0.147 local terms energy: -135.039393 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -39.907 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: 409 Temperature: 1.350000 Total energy: -134.439432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.439432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.439432 (E_RNA) where: Base-Base interactions energy: -48.400 where: short stacking energy: -35.117 Base-Backbone interact. energy: -0.357 local terms energy: -85.682355 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -553.360066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.360066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.360066 (E_RNA) where: Base-Base interactions energy: -396.558 where: short stacking energy: -155.654 Base-Backbone interact. energy: -0.018 local terms energy: -157.905331 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -537.730601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.730601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.730601 (E_RNA) where: Base-Base interactions energy: -379.260 where: short stacking energy: -143.530 Base-Backbone interact. energy: -0.009 local terms energy: -158.461427 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -48.191 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: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -544.433474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.433474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.433474 (E_RNA) where: Base-Base interactions energy: -395.221 where: short stacking energy: -158.005 Base-Backbone interact. energy: -0.007 local terms energy: -149.205312 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -535.258539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.258539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.258539 (E_RNA) where: Base-Base interactions energy: -387.608 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.001 local terms energy: -147.649488 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -46.582 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: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -532.855742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.855742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.855742 (E_RNA) where: Base-Base interactions energy: -380.496 where: short stacking energy: -144.605 Base-Backbone interact. energy: -0.632 local terms energy: -151.727639 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -47.472 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: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -514.988206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.988206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.988206 (E_RNA) where: Base-Base interactions energy: -369.722 where: short stacking energy: -139.616 Base-Backbone interact. energy: -0.310 local terms energy: -147.310169 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.353 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -476.618573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.618573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.618573 (E_RNA) where: Base-Base interactions energy: -339.005 where: short stacking energy: -130.161 Base-Backbone interact. energy: -0.544 local terms energy: -137.453175 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -40.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -494.449770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.449770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.449770 (E_RNA) where: Base-Base interactions energy: -355.606 where: short stacking energy: -141.758 Base-Backbone interact. energy: -0.341 local terms energy: -138.503199 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -40.706 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: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -464.224558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.224558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.224558 (E_RNA) where: Base-Base interactions energy: -336.169 where: short stacking energy: -129.032 Base-Backbone interact. energy: -0.908 local terms energy: -127.147226 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -138.575900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.575900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.575900 (E_RNA) where: Base-Base interactions energy: -56.076 where: short stacking energy: -47.709 Base-Backbone interact. energy: 0.795 local terms energy: -83.294456 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -3.059 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: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -549.601416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.601416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.601416 (E_RNA) where: Base-Base interactions energy: -387.411 where: short stacking energy: -155.029 Base-Backbone interact. energy: -0.002 local terms energy: -163.160691 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -552.089041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.089041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.089041 (E_RNA) where: Base-Base interactions energy: -388.898 where: short stacking energy: -152.942 Base-Backbone interact. energy: -0.068 local terms energy: -163.281286 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -544.377141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.377141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.377141 (E_RNA) where: Base-Base interactions energy: -377.933 where: short stacking energy: -148.771 Base-Backbone interact. energy: 0.653 local terms energy: -167.611599 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -541.074864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.074864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.074864 (E_RNA) where: Base-Base interactions energy: -387.053 where: short stacking energy: -152.484 Base-Backbone interact. energy: -0.284 local terms energy: -153.737633 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -48.071 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: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -524.065291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.065291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.065291 (E_RNA) where: Base-Base interactions energy: -373.697 where: short stacking energy: -145.474 Base-Backbone interact. energy: -0.205 local terms energy: -150.222892 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -476.943554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.943554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.943554 (E_RNA) where: Base-Base interactions energy: -345.861 where: short stacking energy: -131.177 Base-Backbone interact. energy: -0.223 local terms energy: -130.859129 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -496.284650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.284650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.284650 (E_RNA) where: Base-Base interactions energy: -353.851 where: short stacking energy: -133.783 Base-Backbone interact. energy: -0.247 local terms energy: -143.425420 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -475.445060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.445060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.445060 (E_RNA) where: Base-Base interactions energy: -345.412 where: short stacking energy: -134.410 Base-Backbone interact. energy: -0.395 local terms energy: -130.301798 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -439.322382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.322382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.322382 (E_RNA) where: Base-Base interactions energy: -321.284 where: short stacking energy: -124.637 Base-Backbone interact. energy: -0.396 local terms energy: -117.641690 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -31.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -126.757679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.757679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.757679 (E_RNA) where: Base-Base interactions energy: -47.899 where: short stacking energy: -33.005 Base-Backbone interact. energy: 1.084 local terms energy: -80.059375 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -2.407 tors. eta vs tors. theta energy: 1.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -564.302444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.302444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.302444 (E_RNA) where: Base-Base interactions energy: -404.404 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.235 local terms energy: -160.195630 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -549.239961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.239961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.239961 (E_RNA) where: Base-Base interactions energy: -390.017 where: short stacking energy: -156.018 Base-Backbone interact. energy: -0.042 local terms energy: -159.180937 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -48.823 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: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -543.272991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.272991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.272991 (E_RNA) where: Base-Base interactions energy: -381.352 where: short stacking energy: -151.614 Base-Backbone interact. energy: -0.408 local terms energy: -161.567758 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -536.706010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.706010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.706010 (E_RNA) where: Base-Base interactions energy: -379.851 where: short stacking energy: -148.409 Base-Backbone interact. energy: -0.005 local terms energy: -156.849835 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -527.259966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.259966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.259966 (E_RNA) where: Base-Base interactions energy: -371.213 where: short stacking energy: -143.944 Base-Backbone interact. energy: -0.017 local terms energy: -156.030173 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -48.187 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: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -500.498643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.498643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.498643 (E_RNA) where: Base-Base interactions energy: -349.162 where: short stacking energy: -133.847 Base-Backbone interact. energy: -0.472 local terms energy: -151.140108 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -475.915137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.915137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.915137 (E_RNA) where: Base-Base interactions energy: -343.292 where: short stacking energy: -127.395 Base-Backbone interact. energy: -0.061 local terms energy: -134.794038 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.232 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -491.880934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.880934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.880934 (E_RNA) where: Base-Base interactions energy: -353.693 where: short stacking energy: -121.498 Base-Backbone interact. energy: -0.830 local terms energy: -137.357786 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -465.112042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.112042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.112042 (E_RNA) where: Base-Base interactions energy: -334.301 where: short stacking energy: -132.359 Base-Backbone interact. energy: -0.123 local terms energy: -130.687538 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -133.645768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.645768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.645768 (E_RNA) where: Base-Base interactions energy: -49.795 where: short stacking energy: -43.802 Base-Backbone interact. energy: -0.011 local terms energy: -83.839609 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -12.511 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: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -559.968123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.968123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.968123 (E_RNA) where: Base-Base interactions energy: -393.442 where: short stacking energy: -158.560 Base-Backbone interact. energy: -0.055 local terms energy: -166.471729 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -549.557509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.557509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.557509 (E_RNA) where: Base-Base interactions energy: -391.738 where: short stacking energy: -156.115 Base-Backbone interact. energy: -0.001 local terms energy: -157.818215 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -48.291 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: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -535.113315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.113315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.113315 (E_RNA) where: Base-Base interactions energy: -387.029 where: short stacking energy: -148.423 Base-Backbone interact. energy: -0.100 local terms energy: -147.983794 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -531.221986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.221986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.221986 (E_RNA) where: Base-Base interactions energy: -383.714 where: short stacking energy: -154.174 Base-Backbone interact. energy: -0.004 local terms energy: -147.503546 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -46.973 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: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -530.032183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.032183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.032183 (E_RNA) where: Base-Base interactions energy: -380.219 where: short stacking energy: -148.126 Base-Backbone interact. energy: -0.266 local terms energy: -149.547563 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -508.117820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.117820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.117820 (E_RNA) where: Base-Base interactions energy: -354.696 where: short stacking energy: -128.017 Base-Backbone interact. energy: 1.023 local terms energy: -154.444344 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -493.740696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.740696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.740696 (E_RNA) where: Base-Base interactions energy: -363.199 where: short stacking energy: -141.157 Base-Backbone interact. energy: -0.171 local terms energy: -130.558163 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -504.732531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.732531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.732531 (E_RNA) where: Base-Base interactions energy: -372.016 where: short stacking energy: -144.269 Base-Backbone interact. energy: 3.415 local terms energy: -136.142948 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -494.200914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.200914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.200914 (E_RNA) where: Base-Base interactions energy: -354.110 where: short stacking energy: -136.905 Base-Backbone interact. energy: -0.016 local terms energy: -140.074231 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -126.021113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.021113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.021113 (E_RNA) where: Base-Base interactions energy: -47.726 where: short stacking energy: -33.197 Base-Backbone interact. energy: -0.878 local terms energy: -77.417128 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: 4.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -561.778316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.778316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.778316 (E_RNA) where: Base-Base interactions energy: -393.269 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.000 local terms energy: -168.509006 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -50.385 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: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -549.894825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.894825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.894825 (E_RNA) where: Base-Base interactions energy: -393.963 where: short stacking energy: -162.736 Base-Backbone interact. energy: -0.099 local terms energy: -156.040059 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -532.082316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.082316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.082316 (E_RNA) where: Base-Base interactions energy: -375.100 where: short stacking energy: -147.394 Base-Backbone interact. energy: -0.085 local terms energy: -156.896556 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -47.055 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: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -540.222076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.222076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.222076 (E_RNA) where: Base-Base interactions energy: -391.246 where: short stacking energy: -148.403 Base-Backbone interact. energy: -0.157 local terms energy: -148.818375 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -45.778 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: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -520.506476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.506476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.506476 (E_RNA) where: Base-Base interactions energy: -364.059 where: short stacking energy: -148.049 Base-Backbone interact. energy: -0.011 local terms energy: -156.760403 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -513.316141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.316141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.316141 (E_RNA) where: Base-Base interactions energy: -371.556 where: short stacking energy: -141.824 Base-Backbone interact. energy: -0.008 local terms energy: -141.752302 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -44.965 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: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -499.113543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.113543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.113543 (E_RNA) where: Base-Base interactions energy: -359.365 where: short stacking energy: -141.753 Base-Backbone interact. energy: -0.003 local terms energy: -141.436842 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -488.795376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.795376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.795376 (E_RNA) where: Base-Base interactions energy: -358.306 where: short stacking energy: -140.491 Base-Backbone interact. energy: -0.006 local terms energy: -131.172019 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -487.660998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.660998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.660998 (E_RNA) where: Base-Base interactions energy: -350.116 where: short stacking energy: -130.974 Base-Backbone interact. energy: -0.015 local terms energy: -137.530441 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -45.730 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: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -133.822157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.822157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.822157 (E_RNA) where: Base-Base interactions energy: -62.461 where: short stacking energy: -39.012 Base-Backbone interact. energy: 2.007 local terms energy: -73.367848 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: 1.180 tors. eta vs tors. theta energy: -4.279 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: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -557.678578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.678578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.678578 (E_RNA) where: Base-Base interactions energy: -394.124 where: short stacking energy: -156.735 Base-Backbone interact. energy: -0.001 local terms energy: -163.553331 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -47.863 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: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -543.110292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.110292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.110292 (E_RNA) where: Base-Base interactions energy: -375.877 where: short stacking energy: -143.081 Base-Backbone interact. energy: -0.004 local terms energy: -167.229918 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -46.365 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: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -536.101621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.101621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.101621 (E_RNA) where: Base-Base interactions energy: -388.589 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.059 local terms energy: -147.453053 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -48.758 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: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -531.873415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.873415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.873415 (E_RNA) where: Base-Base interactions energy: -383.285 where: short stacking energy: -152.072 Base-Backbone interact. energy: -0.344 local terms energy: -148.244144 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -523.529313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.529313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.529313 (E_RNA) where: Base-Base interactions energy: -374.225 where: short stacking energy: -145.376 Base-Backbone interact. energy: -0.015 local terms energy: -149.288816 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -514.211157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.211157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.211157 (E_RNA) where: Base-Base interactions energy: -362.344 where: short stacking energy: -141.410 Base-Backbone interact. energy: -0.166 local terms energy: -152.185534 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -508.648673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.648673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.648673 (E_RNA) where: Base-Base interactions energy: -357.196 where: short stacking energy: -146.420 Base-Backbone interact. energy: 1.255 local terms energy: -153.143451 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -510.492399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.492399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.492399 (E_RNA) where: Base-Base interactions energy: -360.017 where: short stacking energy: -133.605 Base-Backbone interact. energy: -0.142 local terms energy: -150.332827 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -505.390316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.390316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.390316 (E_RNA) where: Base-Base interactions energy: -360.944 where: short stacking energy: -140.998 Base-Backbone interact. energy: -0.064 local terms energy: -144.381659 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -46.200 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: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -134.099947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.099947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.099947 (E_RNA) where: Base-Base interactions energy: -58.790 where: short stacking energy: -32.442 Base-Backbone interact. energy: -0.937 local terms energy: -74.372964 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: 2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -566.842598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.842598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.842598 (E_RNA) where: Base-Base interactions energy: -398.897 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.001 local terms energy: -167.943819 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -50.179 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: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -544.990066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.990066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.990066 (E_RNA) where: Base-Base interactions energy: -393.854 where: short stacking energy: -152.375 Base-Backbone interact. energy: -0.051 local terms energy: -151.085045 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -539.948197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.948197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.948197 (E_RNA) where: Base-Base interactions energy: -388.200 where: short stacking energy: -143.408 Base-Backbone interact. energy: -0.949 local terms energy: -150.798394 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -46.129 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: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -529.789819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.789819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.789819 (E_RNA) where: Base-Base interactions energy: -385.546 where: short stacking energy: -143.214 Base-Backbone interact. energy: -0.749 local terms energy: -145.622132 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -525.990895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.990895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.990895 (E_RNA) where: Base-Base interactions energy: -375.614 where: short stacking energy: -144.045 Base-Backbone interact. energy: -0.010 local terms energy: -150.593726 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -509.114282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.114282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.114282 (E_RNA) where: Base-Base interactions energy: -372.188 where: short stacking energy: -147.553 Base-Backbone interact. energy: -0.006 local terms energy: -136.920677 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -510.762668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.762668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.762668 (E_RNA) where: Base-Base interactions energy: -370.266 where: short stacking energy: -143.112 Base-Backbone interact. energy: -0.063 local terms energy: -140.433613 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -45.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -508.398169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.398169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.398169 (E_RNA) where: Base-Base interactions energy: -362.104 where: short stacking energy: -146.788 Base-Backbone interact. energy: -0.143 local terms energy: -147.249795 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -486.792317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.792317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.792317 (E_RNA) where: Base-Base interactions energy: -356.957 where: short stacking energy: -135.897 Base-Backbone interact. energy: -0.168 local terms energy: -129.667384 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -128.680013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.680013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.680013 (E_RNA) where: Base-Base interactions energy: -55.783 where: short stacking energy: -35.705 Base-Backbone interact. energy: -0.119 local terms energy: -72.777871 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -2.586 tors. eta vs tors. theta energy: -0.589 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: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -550.527744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.527744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.527744 (E_RNA) where: Base-Base interactions energy: -394.140 where: short stacking energy: -152.883 Base-Backbone interact. energy: -0.129 local terms energy: -156.258140 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -45.275 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: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -556.953069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.953069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.953069 (E_RNA) where: Base-Base interactions energy: -395.922 where: short stacking energy: -152.891 Base-Backbone interact. energy: -0.463 local terms energy: -160.567835 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -46.887 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: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -542.257971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.257971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.257971 (E_RNA) where: Base-Base interactions energy: -389.977 where: short stacking energy: -152.382 Base-Backbone interact. energy: -0.003 local terms energy: -152.277728 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -530.011168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.011168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.011168 (E_RNA) where: Base-Base interactions energy: -385.095 where: short stacking energy: -143.088 Base-Backbone interact. energy: -0.156 local terms energy: -144.906477 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -527.981004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.981004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.981004 (E_RNA) where: Base-Base interactions energy: -380.587 where: short stacking energy: -150.574 Base-Backbone interact. energy: -0.065 local terms energy: -148.042211 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -516.627268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.627268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.627268 (E_RNA) where: Base-Base interactions energy: -362.786 where: short stacking energy: -137.305 Base-Backbone interact. energy: -0.129 local terms energy: -153.713039 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -44.301 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: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -503.094330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.094330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.094330 (E_RNA) where: Base-Base interactions energy: -366.083 where: short stacking energy: -138.416 Base-Backbone interact. energy: -0.070 local terms energy: -136.940584 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -498.705566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.705566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.705566 (E_RNA) where: Base-Base interactions energy: -351.882 where: short stacking energy: -140.644 Base-Backbone interact. energy: -0.080 local terms energy: -147.329150 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -471.649853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.649853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.649853 (E_RNA) where: Base-Base interactions energy: -324.930 where: short stacking energy: -115.746 Base-Backbone interact. energy: -0.102 local terms energy: -146.618397 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -114.097385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.097385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.097385 (E_RNA) where: Base-Base interactions energy: -37.969 where: short stacking energy: -28.948 Base-Backbone interact. energy: 0.972 local terms energy: -77.099855 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: 1.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -552.225616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.225616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.225616 (E_RNA) where: Base-Base interactions energy: -395.812 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.297 local terms energy: -156.116296 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -48.238 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: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -550.040623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.040623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.040623 (E_RNA) where: Base-Base interactions energy: -396.428 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.007 local terms energy: -153.667684 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -539.813224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.813224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.813224 (E_RNA) where: Base-Base interactions energy: -377.481 where: short stacking energy: -149.074 Base-Backbone interact. energy: -0.004 local terms energy: -162.327971 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -534.142451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.142451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.142451 (E_RNA) where: Base-Base interactions energy: -375.763 where: short stacking energy: -148.427 Base-Backbone interact. energy: -0.008 local terms energy: -158.453149 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -525.609636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.609636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.609636 (E_RNA) where: Base-Base interactions energy: -384.544 where: short stacking energy: -146.099 Base-Backbone interact. energy: -1.234 local terms energy: -139.831505 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -44.815 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: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -506.360574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.360574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.360574 (E_RNA) where: Base-Base interactions energy: -363.441 where: short stacking energy: -132.190 Base-Backbone interact. energy: -0.006 local terms energy: -142.912884 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -36.593 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: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -522.771651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.771651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.771651 (E_RNA) where: Base-Base interactions energy: -371.433 where: short stacking energy: -140.177 Base-Backbone interact. energy: -0.015 local terms energy: -151.577400 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -501.710514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.710514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.710514 (E_RNA) where: Base-Base interactions energy: -364.146 where: short stacking energy: -141.195 Base-Backbone interact. energy: -0.119 local terms energy: -138.091139 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -479.131412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.131412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.131412 (E_RNA) where: Base-Base interactions energy: -331.371 where: short stacking energy: -118.788 Base-Backbone interact. energy: -0.072 local terms energy: -148.282656 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -129.422675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.422675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.422675 (E_RNA) where: Base-Base interactions energy: -43.826 where: short stacking energy: -43.826 Base-Backbone interact. energy: 0.558 local terms energy: -86.155176 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -4.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -555.928377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.928377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.928377 (E_RNA) where: Base-Base interactions energy: -398.182 where: short stacking energy: -156.697 Base-Backbone interact. energy: -0.002 local terms energy: -157.744494 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -48.779 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: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -552.986046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.986046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.986046 (E_RNA) where: Base-Base interactions energy: -386.886 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.000 local terms energy: -166.099800 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -50.376 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: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -535.760865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.760865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.760865 (E_RNA) where: Base-Base interactions energy: -378.933 where: short stacking energy: -149.379 Base-Backbone interact. energy: -0.004 local terms energy: -156.844616 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -532.179420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.179420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.179420 (E_RNA) where: Base-Base interactions energy: -378.914 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.017 local terms energy: -153.248417 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -532.814703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.814703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.814703 (E_RNA) where: Base-Base interactions energy: -377.936 where: short stacking energy: -144.140 Base-Backbone interact. energy: -0.210 local terms energy: -154.668697 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -510.127960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.127960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.127960 (E_RNA) where: Base-Base interactions energy: -362.738 where: short stacking energy: -138.608 Base-Backbone interact. energy: -0.014 local terms energy: -147.376041 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -504.695833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.695833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.695833 (E_RNA) where: Base-Base interactions energy: -363.475 where: short stacking energy: -137.610 Base-Backbone interact. energy: -0.250 local terms energy: -140.970107 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -44.137 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: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -495.319382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.319382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.319382 (E_RNA) where: Base-Base interactions energy: -362.588 where: short stacking energy: -140.375 Base-Backbone interact. energy: -0.513 local terms energy: -133.059790 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -492.244962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.244962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.244962 (E_RNA) where: Base-Base interactions energy: -362.602 where: short stacking energy: -141.978 Base-Backbone interact. energy: -0.037 local terms energy: -132.900523 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -43.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -136.478361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.478361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.478361 (E_RNA) where: Base-Base interactions energy: -53.113 where: short stacking energy: -44.271 Base-Backbone interact. energy: 2.141 local terms energy: -85.506176 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -7.254 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: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -558.864325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.864325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.864325 (E_RNA) where: Base-Base interactions energy: -395.315 where: short stacking energy: -152.745 Base-Backbone interact. energy: -0.003 local terms energy: -163.546401 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -47.969 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: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -545.334544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.334544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.334544 (E_RNA) where: Base-Base interactions energy: -379.163 where: short stacking energy: -144.038 Base-Backbone interact. energy: -0.002 local terms energy: -166.169381 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -51.009 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: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -539.324572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.324572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.324572 (E_RNA) where: Base-Base interactions energy: -391.391 where: short stacking energy: -147.568 Base-Backbone interact. energy: -0.022 local terms energy: -147.911909 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -46.220 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: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -543.513798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.513798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.513798 (E_RNA) where: Base-Base interactions energy: -386.939 where: short stacking energy: -152.550 Base-Backbone interact. energy: -0.001 local terms energy: -156.573831 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -48.681 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: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -527.907539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.907539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.907539 (E_RNA) where: Base-Base interactions energy: -370.402 where: short stacking energy: -145.085 Base-Backbone interact. energy: -0.011 local terms energy: -157.494606 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -514.220359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.220359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.220359 (E_RNA) where: Base-Base interactions energy: -371.556 where: short stacking energy: -140.111 Base-Backbone interact. energy: -0.041 local terms energy: -142.623538 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -44.643 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: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -507.632947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.632947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.632947 (E_RNA) where: Base-Base interactions energy: -358.998 where: short stacking energy: -140.394 Base-Backbone interact. energy: -0.226 local terms energy: -149.064877 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -488.437258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.437258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.437258 (E_RNA) where: Base-Base interactions energy: -351.512 where: short stacking energy: -131.851 Base-Backbone interact. energy: -0.002 local terms energy: -136.923790 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -488.496631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.496631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.496631 (E_RNA) where: Base-Base interactions energy: -357.333 where: short stacking energy: -138.676 Base-Backbone interact. energy: -0.162 local terms energy: -131.359290 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -123.206592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.206592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.206592 (E_RNA) where: Base-Base interactions energy: -41.192 where: short stacking energy: -33.655 Base-Backbone interact. energy: -0.574 local terms energy: -81.441547 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: 3.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -555.587258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.587258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.587258 (E_RNA) where: Base-Base interactions energy: -394.814 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.000 local terms energy: -160.773070 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -47.832 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: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -550.491621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.491621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.491621 (E_RNA) where: Base-Base interactions energy: -390.203 where: short stacking energy: -147.955 Base-Backbone interact. energy: -0.076 local terms energy: -160.212948 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -47.467 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: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -538.754969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.754969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.754969 (E_RNA) where: Base-Base interactions energy: -390.420 where: short stacking energy: -153.010 Base-Backbone interact. energy: -0.122 local terms energy: -148.716959 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -530.758109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.758109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.758109 (E_RNA) where: Base-Base interactions energy: -377.989 where: short stacking energy: -145.341 Base-Backbone interact. energy: -1.147 local terms energy: -151.621875 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -43.633 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: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -520.528386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.528386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.528386 (E_RNA) where: Base-Base interactions energy: -370.698 where: short stacking energy: -142.297 Base-Backbone interact. energy: -0.002 local terms energy: -149.828631 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -46.683 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: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -511.654210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.654210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.654210 (E_RNA) where: Base-Base interactions energy: -372.443 where: short stacking energy: -148.219 Base-Backbone interact. energy: 0.307 local terms energy: -139.517772 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -500.737364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.737364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.737364 (E_RNA) where: Base-Base interactions energy: -358.497 where: short stacking energy: -141.630 Base-Backbone interact. energy: -0.085 local terms energy: -142.156204 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -470.850739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.850739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.850739 (E_RNA) where: Base-Base interactions energy: -342.043 where: short stacking energy: -128.343 Base-Backbone interact. energy: -0.021 local terms energy: -128.786805 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -499.923002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.923002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.923002 (E_RNA) where: Base-Base interactions energy: -359.244 where: short stacking energy: -139.494 Base-Backbone interact. energy: -0.000 local terms energy: -140.678732 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -47.098 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: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -135.873074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.873074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.873074 (E_RNA) where: Base-Base interactions energy: -56.736 where: short stacking energy: -47.116 Base-Backbone interact. energy: 2.653 local terms energy: -81.789907 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -5.212 tors. eta vs tors. theta energy: -3.114 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: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -556.954458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.954458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.954458 (E_RNA) where: Base-Base interactions energy: -388.526 where: short stacking energy: -153.608 Base-Backbone interact. energy: -0.002 local terms energy: -168.427136 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -553.773749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.773749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.773749 (E_RNA) where: Base-Base interactions energy: -394.763 where: short stacking energy: -158.232 Base-Backbone interact. energy: -0.000 local terms energy: -159.010742 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -545.412475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.412475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.412475 (E_RNA) where: Base-Base interactions energy: -383.844 where: short stacking energy: -148.797 Base-Backbone interact. energy: -0.029 local terms energy: -161.539695 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -48.351 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: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -532.041330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.041330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.041330 (E_RNA) where: Base-Base interactions energy: -373.746 where: short stacking energy: -146.230 Base-Backbone interact. energy: -0.042 local terms energy: -158.253569 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -47.903 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: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -530.833810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.833810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.833810 (E_RNA) where: Base-Base interactions energy: -376.685 where: short stacking energy: -148.035 Base-Backbone interact. energy: -0.042 local terms energy: -154.106640 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -519.888179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.888179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.888179 (E_RNA) where: Base-Base interactions energy: -373.089 where: short stacking energy: -146.744 Base-Backbone interact. energy: -0.265 local terms energy: -146.534502 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -464.110341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.110341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.110341 (E_RNA) where: Base-Base interactions energy: -337.566 where: short stacking energy: -131.937 Base-Backbone interact. energy: -0.399 local terms energy: -126.145603 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -36.686 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: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -495.659515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.659515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.659515 (E_RNA) where: Base-Base interactions energy: -354.451 where: short stacking energy: -138.742 Base-Backbone interact. energy: -0.670 local terms energy: -140.538810 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -43.809 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: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -478.509636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.509636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.509636 (E_RNA) where: Base-Base interactions energy: -357.889 where: short stacking energy: -135.060 Base-Backbone interact. energy: -0.014 local terms energy: -120.606148 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -42.709 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: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -153.698820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.698820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.698820 (E_RNA) where: Base-Base interactions energy: -66.483 where: short stacking energy: -45.634 Base-Backbone interact. energy: -0.717 local terms energy: -88.745157 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -7.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -548.272229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.272229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.272229 (E_RNA) where: Base-Base interactions energy: -389.286 where: short stacking energy: -147.222 Base-Backbone interact. energy: -0.672 local terms energy: -158.314838 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.000 (S_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: 423 Temperature: 0.950000 Total energy: -543.578623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.578623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.578623 (E_RNA) where: Base-Base interactions energy: -390.392 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.042 local terms energy: -153.974533 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -546.345728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.345728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.345728 (E_RNA) where: Base-Base interactions energy: -390.823 where: short stacking energy: -154.756 Base-Backbone interact. energy: -0.006 local terms energy: -155.516992 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -49.688 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: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -521.312568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.312568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.312568 (E_RNA) where: Base-Base interactions energy: -389.506 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.290 local terms energy: -131.516192 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -44.724 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: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -520.514388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.514388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.514388 (E_RNA) where: Base-Base interactions energy: -371.315 where: short stacking energy: -144.301 Base-Backbone interact. energy: -0.139 local terms energy: -149.059999 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -46.377 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: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -476.050670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.050670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.050670 (E_RNA) where: Base-Base interactions energy: -339.925 where: short stacking energy: -129.459 Base-Backbone interact. energy: -0.008 local terms energy: -136.117710 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -42.499 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: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -497.414675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.414675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.414675 (E_RNA) where: Base-Base interactions energy: -352.207 where: short stacking energy: -127.440 Base-Backbone interact. energy: -0.051 local terms energy: -145.156537 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -39.783 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: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -490.142747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.142747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.142747 (E_RNA) where: Base-Base interactions energy: -353.812 where: short stacking energy: -137.600 Base-Backbone interact. energy: -0.268 local terms energy: -136.062620 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -43.419 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: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -489.072315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.072315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.072315 (E_RNA) where: Base-Base interactions energy: -360.285 where: short stacking energy: -141.476 Base-Backbone interact. energy: 0.666 local terms energy: -129.949263 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -126.778790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.778790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.778790 (E_RNA) where: Base-Base interactions energy: -42.897 where: short stacking energy: -40.611 Base-Backbone interact. energy: -0.120 local terms energy: -83.762002 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: 0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -549.469170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.469170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.469170 (E_RNA) where: Base-Base interactions energy: -392.508 where: short stacking energy: -153.590 Base-Backbone interact. energy: -0.151 local terms energy: -158.106684 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -538.407313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.407313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.407313 (E_RNA) where: Base-Base interactions energy: -382.301 where: short stacking energy: -154.056 Base-Backbone interact. energy: -0.005 local terms energy: -156.772753 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -543.024134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.024134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.024134 (E_RNA) where: Base-Base interactions energy: -389.237 where: short stacking energy: -151.586 Base-Backbone interact. energy: -0.005 local terms energy: -155.809452 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -533.626481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.626481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.626481 (E_RNA) where: Base-Base interactions energy: -380.016 where: short stacking energy: -151.688 Base-Backbone interact. energy: 0.123 local terms energy: -153.733726 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -46.573 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: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -528.634701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.634701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.634701 (E_RNA) where: Base-Base interactions energy: -385.952 where: short stacking energy: -156.429 Base-Backbone interact. energy: 0.307 local terms energy: -142.990223 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -50.247 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: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -510.667873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.667873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.667873 (E_RNA) where: Base-Base interactions energy: -375.428 where: short stacking energy: -145.899 Base-Backbone interact. energy: -0.109 local terms energy: -135.131141 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -43.896 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: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -525.781230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.781230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.781230 (E_RNA) where: Base-Base interactions energy: -373.091 where: short stacking energy: -147.477 Base-Backbone interact. energy: -0.006 local terms energy: -152.745874 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -473.282265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.282265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.282265 (E_RNA) where: Base-Base interactions energy: -339.831 where: short stacking energy: -129.978 Base-Backbone interact. energy: -0.084 local terms energy: -133.517030 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -479.327736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.327736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.327736 (E_RNA) where: Base-Base interactions energy: -345.206 where: short stacking energy: -132.754 Base-Backbone interact. energy: -0.334 local terms energy: -135.355656 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -121.216199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.216199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.216199 (E_RNA) where: Base-Base interactions energy: -42.118 where: short stacking energy: -30.559 Base-Backbone interact. energy: -0.595 local terms energy: -79.221293 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: 1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -548.396143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.396143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.396143 (E_RNA) where: Base-Base interactions energy: -386.622 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.126 local terms energy: -161.647955 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -50.577 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: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -546.518966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.518966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.518966 (E_RNA) where: Base-Base interactions energy: -385.483 where: short stacking energy: -154.524 Base-Backbone interact. energy: -0.002 local terms energy: -161.034208 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -49.326 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: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -536.356969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.356969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.356969 (E_RNA) where: Base-Base interactions energy: -383.159 where: short stacking energy: -148.796 Base-Backbone interact. energy: -0.143 local terms energy: -154.013641 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -543.972127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.972127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.972127 (E_RNA) where: Base-Base interactions energy: -385.838 where: short stacking energy: -155.251 Base-Backbone interact. energy: -0.008 local terms energy: -158.126005 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -522.130504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.130504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.130504 (E_RNA) where: Base-Base interactions energy: -369.318 where: short stacking energy: -146.854 Base-Backbone interact. energy: -0.050 local terms energy: -152.762179 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -46.972 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: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -516.545152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.545152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.545152 (E_RNA) where: Base-Base interactions energy: -365.488 where: short stacking energy: -140.151 Base-Backbone interact. energy: -0.001 local terms energy: -151.142698 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -509.713241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.713241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.713241 (E_RNA) where: Base-Base interactions energy: -363.647 where: short stacking energy: -142.354 Base-Backbone interact. energy: -0.001 local terms energy: -146.064782 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -41.435 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: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -469.369110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.369110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.369110 (E_RNA) where: Base-Base interactions energy: -338.163 where: short stacking energy: -122.392 Base-Backbone interact. energy: -0.074 local terms energy: -131.833592 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -494.937331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.937331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.937331 (E_RNA) where: Base-Base interactions energy: -354.711 where: short stacking energy: -137.213 Base-Backbone interact. energy: -0.101 local terms energy: -140.126207 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -140.110933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.110933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.110933 (E_RNA) where: Base-Base interactions energy: -54.978 where: short stacking energy: -41.563 Base-Backbone interact. energy: -0.200 local terms energy: -84.933475 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: 3.069 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: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -561.877374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.877374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.877374 (E_RNA) where: Base-Base interactions energy: -394.782 where: short stacking energy: -158.859 Base-Backbone interact. energy: -0.115 local terms energy: -167.821509 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -543.227330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.227330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.227330 (E_RNA) where: Base-Base interactions energy: -384.658 where: short stacking energy: -155.237 Base-Backbone interact. energy: -0.255 local terms energy: -158.313806 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -537.722041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.722041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.722041 (E_RNA) where: Base-Base interactions energy: -373.856 where: short stacking energy: -146.267 Base-Backbone interact. energy: -0.005 local terms energy: -163.861420 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -534.612508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.612508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.612508 (E_RNA) where: Base-Base interactions energy: -382.514 where: short stacking energy: -152.199 Base-Backbone interact. energy: -0.239 local terms energy: -151.858995 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -47.321 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: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -501.212755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.212755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.212755 (E_RNA) where: Base-Base interactions energy: -361.996 where: short stacking energy: -139.654 Base-Backbone interact. energy: -0.182 local terms energy: -139.063627 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -516.303274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.303274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.303274 (E_RNA) where: Base-Base interactions energy: -374.213 where: short stacking energy: -145.445 Base-Backbone interact. energy: -0.243 local terms energy: -141.847350 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -500.730471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.730471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.730471 (E_RNA) where: Base-Base interactions energy: -361.427 where: short stacking energy: -135.167 Base-Backbone interact. energy: -0.047 local terms energy: -139.256275 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -40.935 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: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -499.604841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.604841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.604841 (E_RNA) where: Base-Base interactions energy: -368.167 where: short stacking energy: -139.770 Base-Backbone interact. energy: -0.190 local terms energy: -131.247713 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -41.764 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: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -486.874317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.874317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.874317 (E_RNA) where: Base-Base interactions energy: -361.450 where: short stacking energy: -130.288 Base-Backbone interact. energy: -0.218 local terms energy: -125.206462 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -46.040 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: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -137.163340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.163340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.163340 (E_RNA) where: Base-Base interactions energy: -54.089 where: short stacking energy: -47.051 Base-Backbone interact. energy: 0.363 local terms energy: -83.437524 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -4.195 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: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -557.011521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.011521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.011521 (E_RNA) where: Base-Base interactions energy: -391.355 where: short stacking energy: -150.533 Base-Backbone interact. energy: -0.005 local terms energy: -165.733101 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -554.967354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.967354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.967354 (E_RNA) where: Base-Base interactions energy: -397.463 where: short stacking energy: -157.393 Base-Backbone interact. energy: -0.047 local terms energy: -157.456467 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -44.514 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: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -535.291432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.291432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.291432 (E_RNA) where: Base-Base interactions energy: -387.420 where: short stacking energy: -151.593 Base-Backbone interact. energy: -0.450 local terms energy: -147.421111 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -540.603500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.603500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.603500 (E_RNA) where: Base-Base interactions energy: -383.051 where: short stacking energy: -150.707 Base-Backbone interact. energy: -0.042 local terms energy: -160.319414 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.810 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -516.835023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.835023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.835023 (E_RNA) where: Base-Base interactions energy: -373.737 where: short stacking energy: -144.251 Base-Backbone interact. energy: -0.029 local terms energy: -143.069471 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -519.641493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.641493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.641493 (E_RNA) where: Base-Base interactions energy: -376.137 where: short stacking energy: -146.072 Base-Backbone interact. energy: -0.042 local terms energy: -143.462266 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -47.856 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: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -503.404839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.404839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.404839 (E_RNA) where: Base-Base interactions energy: -365.875 where: short stacking energy: -139.897 Base-Backbone interact. energy: -0.012 local terms energy: -137.517683 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -484.744060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.744060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.744060 (E_RNA) where: Base-Base interactions energy: -350.040 where: short stacking energy: -130.482 Base-Backbone interact. energy: -0.002 local terms energy: -134.701428 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -41.701 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: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -479.705774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.705774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.705774 (E_RNA) where: Base-Base interactions energy: -343.907 where: short stacking energy: -137.764 Base-Backbone interact. energy: -0.004 local terms energy: -135.794910 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -42.018 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: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -124.559488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.559488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.559488 (E_RNA) where: Base-Base interactions energy: -51.719 where: short stacking energy: -43.243 Base-Backbone interact. energy: -0.339 local terms energy: -72.501150 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: 1.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -563.218527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.218527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.218527 (E_RNA) where: Base-Base interactions energy: -394.865 where: short stacking energy: -157.831 Base-Backbone interact. energy: -0.005 local terms energy: -168.965166 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -542.418021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.418021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.418021 (E_RNA) where: Base-Base interactions energy: -396.545 where: short stacking energy: -154.364 Base-Backbone interact. energy: -0.011 local terms energy: -146.780178 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -532.535797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.535797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.535797 (E_RNA) where: Base-Base interactions energy: -386.593 where: short stacking energy: -147.518 Base-Backbone interact. energy: -0.075 local terms energy: -145.868690 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -530.463402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.463402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.463402 (E_RNA) where: Base-Base interactions energy: -380.055 where: short stacking energy: -143.887 Base-Backbone interact. energy: -0.104 local terms energy: -150.940219 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -525.593821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.593821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.593821 (E_RNA) where: Base-Base interactions energy: -371.805 where: short stacking energy: -141.493 Base-Backbone interact. energy: -0.000 local terms energy: -153.788045 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -47.211 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: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -503.318666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.318666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.318666 (E_RNA) where: Base-Base interactions energy: -362.398 where: short stacking energy: -137.452 Base-Backbone interact. energy: -0.065 local terms energy: -140.855074 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -43.221 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: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -505.847290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.847290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.847290 (E_RNA) where: Base-Base interactions energy: -358.640 where: short stacking energy: -141.297 Base-Backbone interact. energy: -0.007 local terms energy: -147.200636 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -489.214525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.214525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.214525 (E_RNA) where: Base-Base interactions energy: -353.695 where: short stacking energy: -134.917 Base-Backbone interact. energy: 0.116 local terms energy: -135.635442 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -39.535 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: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -509.088312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.088312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.088312 (E_RNA) where: Base-Base interactions energy: -375.276 where: short stacking energy: -139.335 Base-Backbone interact. energy: -0.040 local terms energy: -133.827947 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -128.317657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.317657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.317657 (E_RNA) where: Base-Base interactions energy: -41.823 where: short stacking energy: -41.418 Base-Backbone interact. energy: -0.214 local terms energy: -86.279812 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -5.391 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: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -547.019921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.019921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.019921 (E_RNA) where: Base-Base interactions energy: -385.504 where: short stacking energy: -148.124 Base-Backbone interact. energy: 0.056 local terms energy: -161.571984 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -548.861224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.861224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.861224 (E_RNA) where: Base-Base interactions energy: -390.179 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.039 local terms energy: -159.260295 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -529.308924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.308924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.308924 (E_RNA) where: Base-Base interactions energy: -395.354 where: short stacking energy: -154.789 Base-Backbone interact. energy: -0.190 local terms energy: -136.956495 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -527.328517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.328517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.328517 (E_RNA) where: Base-Base interactions energy: -391.526 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.000 local terms energy: -135.802247 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -525.141705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.141705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.141705 (E_RNA) where: Base-Base interactions energy: -364.626 where: short stacking energy: -147.158 Base-Backbone interact. energy: -0.003 local terms energy: -160.512999 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -44.456 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: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -513.425077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.425077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.425077 (E_RNA) where: Base-Base interactions energy: -365.157 where: short stacking energy: -144.328 Base-Backbone interact. energy: -0.008 local terms energy: -149.250942 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -504.813309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.813309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.813309 (E_RNA) where: Base-Base interactions energy: -370.651 where: short stacking energy: -142.978 Base-Backbone interact. energy: -0.005 local terms energy: -134.157098 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -499.069462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.069462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.069462 (E_RNA) where: Base-Base interactions energy: -346.172 where: short stacking energy: -134.875 Base-Backbone interact. energy: -1.101 local terms energy: -152.116864 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -500.234303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.234303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.234303 (E_RNA) where: Base-Base interactions energy: -356.937 where: short stacking energy: -133.590 Base-Backbone interact. energy: -0.635 local terms energy: -142.662218 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -141.214760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.214760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.214760 (E_RNA) where: Base-Base interactions energy: -60.026 where: short stacking energy: -51.624 Base-Backbone interact. energy: -0.288 local terms energy: -81.108482 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -4.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -549.767312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.767312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.767312 (E_RNA) where: Base-Base interactions energy: -397.312 where: short stacking energy: -156.210 Base-Backbone interact. energy: -0.040 local terms energy: -153.056534 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -542.879217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.879217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.879217 (E_RNA) where: Base-Base interactions energy: -395.097 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.055 local terms energy: -147.727403 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -44.510 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: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -543.882544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.882544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.882544 (E_RNA) where: Base-Base interactions energy: -380.569 where: short stacking energy: -152.139 Base-Backbone interact. energy: -0.003 local terms energy: -163.309906 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -49.289 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: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -539.899448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.899448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.899448 (E_RNA) where: Base-Base interactions energy: -380.268 where: short stacking energy: -151.504 Base-Backbone interact. energy: -0.156 local terms energy: -159.475452 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -47.498 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: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -526.553296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.553296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.553296 (E_RNA) where: Base-Base interactions energy: -379.094 where: short stacking energy: -145.485 Base-Backbone interact. energy: -0.164 local terms energy: -147.295689 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -508.722368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.722368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.722368 (E_RNA) where: Base-Base interactions energy: -362.331 where: short stacking energy: -139.069 Base-Backbone interact. energy: 1.311 local terms energy: -147.702491 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -40.047 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: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -503.936463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.936463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.936463 (E_RNA) where: Base-Base interactions energy: -372.976 where: short stacking energy: -142.929 Base-Backbone interact. energy: -0.003 local terms energy: -131.515092 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -465.802761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.802761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.802761 (E_RNA) where: Base-Base interactions energy: -331.309 where: short stacking energy: -118.885 Base-Backbone interact. energy: -0.254 local terms energy: -134.991111 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -512.139501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.139501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.139501 (E_RNA) where: Base-Base interactions energy: -369.241 where: short stacking energy: -142.972 Base-Backbone interact. energy: -0.267 local terms energy: -142.630850 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -46.749 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: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -135.635981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.635981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.635981 (E_RNA) where: Base-Base interactions energy: -68.440 where: short stacking energy: -41.948 Base-Backbone interact. energy: -0.842 local terms energy: -66.353131 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: 1.639 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: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -553.695769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.695769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.695769 (E_RNA) where: Base-Base interactions energy: -393.075 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.001 local terms energy: -160.620372 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -47.083 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: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -549.084973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.084973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.084973 (E_RNA) where: Base-Base interactions energy: -391.314 where: short stacking energy: -151.583 Base-Backbone interact. energy: -0.001 local terms energy: -157.769472 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -545.834032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.834032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.834032 (E_RNA) where: Base-Base interactions energy: -391.077 where: short stacking energy: -156.354 Base-Backbone interact. energy: -0.002 local terms energy: -154.755864 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -530.674661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.674661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.674661 (E_RNA) where: Base-Base interactions energy: -376.469 where: short stacking energy: -154.234 Base-Backbone interact. energy: -0.015 local terms energy: -154.189990 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -47.457 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: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -519.891957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.891957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.891957 (E_RNA) where: Base-Base interactions energy: -371.182 where: short stacking energy: -132.590 Base-Backbone interact. energy: -0.111 local terms energy: -149.185788 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -514.100439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.100439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.100439 (E_RNA) where: Base-Base interactions energy: -373.925 where: short stacking energy: -143.290 Base-Backbone interact. energy: -0.165 local terms energy: -141.437913 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -508.027407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.027407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.027407 (E_RNA) where: Base-Base interactions energy: -363.478 where: short stacking energy: -135.100 Base-Backbone interact. energy: -0.056 local terms energy: -144.493144 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -41.972 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: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -503.849721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.849721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.849721 (E_RNA) where: Base-Base interactions energy: -362.164 where: short stacking energy: -144.356 Base-Backbone interact. energy: -0.250 local terms energy: -141.435384 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -42.387 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: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -482.324964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.324964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.324964 (E_RNA) where: Base-Base interactions energy: -343.603 where: short stacking energy: -130.765 Base-Backbone interact. energy: -0.275 local terms energy: -138.447384 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -133.319774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.319774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.319774 (E_RNA) where: Base-Base interactions energy: -38.901 where: short stacking energy: -22.386 Base-Backbone interact. energy: 0.849 local terms energy: -95.267604 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: 1.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -548.561297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.561297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.561297 (E_RNA) where: Base-Base interactions energy: -381.465 where: short stacking energy: -147.425 Base-Backbone interact. energy: -0.725 local terms energy: -166.371753 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -47.653 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: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -548.569124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.569124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.569124 (E_RNA) where: Base-Base interactions energy: -386.425 where: short stacking energy: -149.603 Base-Backbone interact. energy: -0.105 local terms energy: -162.039499 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -44.901 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: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -541.330434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.330434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.330434 (E_RNA) where: Base-Base interactions energy: -382.180 where: short stacking energy: -148.270 Base-Backbone interact. energy: -0.306 local terms energy: -158.844899 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -50.297 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: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -542.008800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.008800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.008800 (E_RNA) where: Base-Base interactions energy: -382.842 where: short stacking energy: -151.363 Base-Backbone interact. energy: -0.129 local terms energy: -159.038636 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -48.298 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: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -528.125730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.125730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.125730 (E_RNA) where: Base-Base interactions energy: -379.665 where: short stacking energy: -151.652 Base-Backbone interact. energy: -0.001 local terms energy: -148.460701 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -49.789 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: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -527.498359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.498359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.498359 (E_RNA) where: Base-Base interactions energy: -376.133 where: short stacking energy: -144.354 Base-Backbone interact. energy: -0.051 local terms energy: -151.314258 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -44.977 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: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -514.732195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.732195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.732195 (E_RNA) where: Base-Base interactions energy: -366.957 where: short stacking energy: -133.987 Base-Backbone interact. energy: -0.548 local terms energy: -147.227377 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -498.667530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.667530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.667530 (E_RNA) where: Base-Base interactions energy: -359.487 where: short stacking energy: -142.754 Base-Backbone interact. energy: 0.809 local terms energy: -139.989454 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -44.035 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: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -494.061219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.061219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.061219 (E_RNA) where: Base-Base interactions energy: -363.877 where: short stacking energy: -142.220 Base-Backbone interact. energy: -0.009 local terms energy: -130.174769 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -44.048 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: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -123.164406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.164406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.164406 (E_RNA) where: Base-Base interactions energy: -60.711 where: short stacking energy: -50.328 Base-Backbone interact. energy: -0.351 local terms energy: -62.102042 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -1.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -546.199532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.199532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.199532 (E_RNA) where: Base-Base interactions energy: -396.317 where: short stacking energy: -148.929 Base-Backbone interact. energy: -0.623 local terms energy: -149.259705 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -49.788 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: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -554.019334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.019334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.019334 (E_RNA) where: Base-Base interactions energy: -389.075 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.000 local terms energy: -164.943873 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -51.513 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: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -547.749555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.749555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.749555 (E_RNA) where: Base-Base interactions energy: -387.889 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.695 local terms energy: -159.165994 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -542.624637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.624637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.624637 (E_RNA) where: Base-Base interactions energy: -382.362 where: short stacking energy: -147.366 Base-Backbone interact. energy: -0.490 local terms energy: -160.171058 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -537.394773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.394773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.394773 (E_RNA) where: Base-Base interactions energy: -391.981 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.007 local terms energy: -145.406356 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -46.606 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: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -534.732908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.732908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.732908 (E_RNA) where: Base-Base interactions energy: -384.029 where: short stacking energy: -151.824 Base-Backbone interact. energy: -0.057 local terms energy: -150.647405 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -504.398162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.398162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.398162 (E_RNA) where: Base-Base interactions energy: -370.393 where: short stacking energy: -144.650 Base-Backbone interact. energy: -0.051 local terms energy: -135.633878 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -486.706950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.706950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.706950 (E_RNA) where: Base-Base interactions energy: -356.447 where: short stacking energy: -133.163 Base-Backbone interact. energy: -0.408 local terms energy: -129.851634 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -41.064 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: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -490.846032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.846032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.846032 (E_RNA) where: Base-Base interactions energy: -360.592 where: short stacking energy: -141.825 Base-Backbone interact. energy: -0.136 local terms energy: -130.366529 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -128.110023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.110023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.110023 (E_RNA) where: Base-Base interactions energy: -40.664 where: short stacking energy: -29.061 Base-Backbone interact. energy: -0.562 local terms energy: -86.883723 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: 6.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -569.301953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.301953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.301953 (E_RNA) where: Base-Base interactions energy: -404.570 where: short stacking energy: -162.744 Base-Backbone interact. energy: -0.042 local terms energy: -165.312327 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -549.349508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.349508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.349508 (E_RNA) where: Base-Base interactions energy: -391.122 where: short stacking energy: -148.166 Base-Backbone interact. energy: -0.052 local terms energy: -158.175537 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -45.943 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: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -538.294100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.294100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.294100 (E_RNA) where: Base-Base interactions energy: -379.536 where: short stacking energy: -147.284 Base-Backbone interact. energy: -0.011 local terms energy: -158.747254 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -48.283 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: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -537.659880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.659880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.659880 (E_RNA) where: Base-Base interactions energy: -380.929 where: short stacking energy: -147.750 Base-Backbone interact. energy: -0.012 local terms energy: -156.718374 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -47.991 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: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -526.891804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.891804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.891804 (E_RNA) where: Base-Base interactions energy: -373.949 where: short stacking energy: -150.039 Base-Backbone interact. energy: -0.003 local terms energy: -153.051155 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -518.204160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.204160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.204160 (E_RNA) where: Base-Base interactions energy: -367.573 where: short stacking energy: -140.067 Base-Backbone interact. energy: -0.115 local terms energy: -150.516127 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -43.340 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: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -520.960300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.960300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.960300 (E_RNA) where: Base-Base interactions energy: -382.362 where: short stacking energy: -160.071 Base-Backbone interact. energy: 0.096 local terms energy: -138.801593 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -472.906455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.906455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.906455 (E_RNA) where: Base-Base interactions energy: -346.035 where: short stacking energy: -128.469 Base-Backbone interact. energy: -0.020 local terms energy: -126.850943 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -41.767 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: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -506.579560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.579560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.579560 (E_RNA) where: Base-Base interactions energy: -355.306 where: short stacking energy: -138.718 Base-Backbone interact. energy: -0.180 local terms energy: -151.092947 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -144.268788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.268788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.268788 (E_RNA) where: Base-Base interactions energy: -56.870 where: short stacking energy: -44.567 Base-Backbone interact. energy: -1.157 local terms energy: -86.241713 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -1.254 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: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -553.385550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.385550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.385550 (E_RNA) where: Base-Base interactions energy: -388.529 where: short stacking energy: -158.462 Base-Backbone interact. energy: -0.005 local terms energy: -164.851637 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -47.338 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: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -548.883528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.883528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.883528 (E_RNA) where: Base-Base interactions energy: -386.345 where: short stacking energy: -153.035 Base-Backbone interact. energy: 0.041 local terms energy: -162.579223 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -541.537774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.537774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.537774 (E_RNA) where: Base-Base interactions energy: -383.719 where: short stacking energy: -153.820 Base-Backbone interact. energy: -0.026 local terms energy: -157.793175 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -524.349847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.349847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.349847 (E_RNA) where: Base-Base interactions energy: -369.837 where: short stacking energy: -146.779 Base-Backbone interact. energy: -0.023 local terms energy: -154.489371 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -46.473 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: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -503.342705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.342705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.342705 (E_RNA) where: Base-Base interactions energy: -357.573 where: short stacking energy: -134.544 Base-Backbone interact. energy: -0.014 local terms energy: -146.317555 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -523.915827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.915827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.915827 (E_RNA) where: Base-Base interactions energy: -371.872 where: short stacking energy: -145.384 Base-Backbone interact. energy: -0.006 local terms energy: -153.843783 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.806 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -502.286992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.286992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.286992 (E_RNA) where: Base-Base interactions energy: -362.379 where: short stacking energy: -138.186 Base-Backbone interact. energy: -0.095 local terms energy: -139.813357 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -41.345 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: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -481.957669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.957669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.957669 (E_RNA) where: Base-Base interactions energy: -339.538 where: short stacking energy: -135.308 Base-Backbone interact. energy: 0.226 local terms energy: -142.645097 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -475.088050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.088050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.088050 (E_RNA) where: Base-Base interactions energy: -353.160 where: short stacking energy: -136.530 Base-Backbone interact. energy: -0.230 local terms energy: -121.698242 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -133.044765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.044765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.044765 (E_RNA) where: Base-Base interactions energy: -46.073 where: short stacking energy: -22.481 Base-Backbone interact. energy: 2.033 local terms energy: -89.442781 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -6.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -554.837513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.837513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.837513 (E_RNA) where: Base-Base interactions energy: -392.792 where: short stacking energy: -152.662 Base-Backbone interact. energy: -0.000 local terms energy: -162.044765 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -49.664 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: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -544.285407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.285407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.285407 (E_RNA) where: Base-Base interactions energy: -387.672 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.012 local terms energy: -156.600843 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -47.033 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: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -535.747356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.747356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.747356 (E_RNA) where: Base-Base interactions energy: -380.316 where: short stacking energy: -146.417 Base-Backbone interact. energy: -0.017 local terms energy: -155.414464 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -532.764268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.764268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.764268 (E_RNA) where: Base-Base interactions energy: -375.433 where: short stacking energy: -144.046 Base-Backbone interact. energy: -0.125 local terms energy: -157.206325 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -533.469160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.469160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.469160 (E_RNA) where: Base-Base interactions energy: -375.294 where: short stacking energy: -149.431 Base-Backbone interact. energy: -0.009 local terms energy: -158.213886 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -520.370920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.370920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.370920 (E_RNA) where: Base-Base interactions energy: -378.968 where: short stacking energy: -149.361 Base-Backbone interact. energy: -0.031 local terms energy: -141.371060 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -45.278 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: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -512.085207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.085207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.085207 (E_RNA) where: Base-Base interactions energy: -365.494 where: short stacking energy: -139.394 Base-Backbone interact. energy: -0.004 local terms energy: -146.587325 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -41.476 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: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -495.903455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.903455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.903455 (E_RNA) where: Base-Base interactions energy: -360.329 where: short stacking energy: -140.349 Base-Backbone interact. energy: -0.098 local terms energy: -135.475760 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -475.494956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.494956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.494956 (E_RNA) where: Base-Base interactions energy: -345.896 where: short stacking energy: -130.674 Base-Backbone interact. energy: -0.193 local terms energy: -129.406725 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -133.767247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.767247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.767247 (E_RNA) where: Base-Base interactions energy: -46.675 where: short stacking energy: -37.711 Base-Backbone interact. energy: -0.157 local terms energy: -86.934742 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -1.238 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: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -558.502634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.502634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.502634 (E_RNA) where: Base-Base interactions energy: -390.164 where: short stacking energy: -151.906 Base-Backbone interact. energy: -0.172 local terms energy: -168.660937 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -537.086747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.086747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.086747 (E_RNA) where: Base-Base interactions energy: -385.134 where: short stacking energy: -149.674 Base-Backbone interact. energy: -0.010 local terms energy: -152.827054 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -530.917169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.917169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.917169 (E_RNA) where: Base-Base interactions energy: -383.021 where: short stacking energy: -147.422 Base-Backbone interact. energy: -0.195 local terms energy: -147.701946 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -533.958130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.958130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.958130 (E_RNA) where: Base-Base interactions energy: -378.345 where: short stacking energy: -148.895 Base-Backbone interact. energy: -0.109 local terms energy: -156.129062 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -526.070913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.070913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.070913 (E_RNA) where: Base-Base interactions energy: -375.008 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.138 local terms energy: -150.924218 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -45.041 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: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -523.228972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.228972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.228972 (E_RNA) where: Base-Base interactions energy: -364.928 where: short stacking energy: -138.996 Base-Backbone interact. energy: -0.002 local terms energy: -158.298753 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -502.541688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.541688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.541688 (E_RNA) where: Base-Base interactions energy: -363.644 where: short stacking energy: -141.158 Base-Backbone interact. energy: -0.060 local terms energy: -138.837768 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -39.107 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: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -489.211126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.211126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.211126 (E_RNA) where: Base-Base interactions energy: -342.766 where: short stacking energy: -131.153 Base-Backbone interact. energy: -0.076 local terms energy: -146.369844 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -45.071 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: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -493.223426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.223426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.223426 (E_RNA) where: Base-Base interactions energy: -349.750 where: short stacking energy: -132.769 Base-Backbone interact. energy: -0.026 local terms energy: -143.447198 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -117.894080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.894080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.894080 (E_RNA) where: Base-Base interactions energy: -37.178 where: short stacking energy: -32.818 Base-Backbone interact. energy: -0.460 local terms energy: -80.255777 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: 4.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -556.107026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.107026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.107026 (E_RNA) where: Base-Base interactions energy: -399.404 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.673 local terms energy: -156.303491 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -557.985518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.985518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.985518 (E_RNA) where: Base-Base interactions energy: -393.684 where: short stacking energy: -152.801 Base-Backbone interact. energy: -0.173 local terms energy: -164.127563 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -47.117 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: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -522.689186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.689186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.689186 (E_RNA) where: Base-Base interactions energy: -366.986 where: short stacking energy: -137.976 Base-Backbone interact. energy: -0.004 local terms energy: -155.699065 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -44.841 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: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -542.447255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.447255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.447255 (E_RNA) where: Base-Base interactions energy: -390.126 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.001 local terms energy: -152.319406 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -49.070 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: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -524.480981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.480981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.480981 (E_RNA) where: Base-Base interactions energy: -373.025 where: short stacking energy: -141.130 Base-Backbone interact. energy: 2.141 local terms energy: -153.596494 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -515.518428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.518428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.518428 (E_RNA) where: Base-Base interactions energy: -361.822 where: short stacking energy: -140.200 Base-Backbone interact. energy: -0.013 local terms energy: -153.682922 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -44.535 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: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -503.094263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.094263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.094263 (E_RNA) where: Base-Base interactions energy: -365.271 where: short stacking energy: -144.552 Base-Backbone interact. energy: -0.102 local terms energy: -137.721927 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -502.481230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.481230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.481230 (E_RNA) where: Base-Base interactions energy: -362.008 where: short stacking energy: -131.548 Base-Backbone interact. energy: -0.022 local terms energy: -140.451128 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -43.790 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: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -480.442724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.442724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.442724 (E_RNA) where: Base-Base interactions energy: -348.012 where: short stacking energy: -132.297 Base-Backbone interact. energy: -0.309 local terms energy: -132.122368 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -135.438362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.438362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.438362 (E_RNA) where: Base-Base interactions energy: -45.449 where: short stacking energy: -30.381 Base-Backbone interact. energy: -0.523 local terms energy: -89.465819 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -1.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -567.042257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.042257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.042257 (E_RNA) where: Base-Base interactions energy: -396.865 where: short stacking energy: -158.597 Base-Backbone interact. energy: -0.001 local terms energy: -170.175834 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -49.416 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: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -543.011383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.011383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.011383 (E_RNA) where: Base-Base interactions energy: -393.674 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.047 local terms energy: -149.289611 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -540.275922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.275922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.275922 (E_RNA) where: Base-Base interactions energy: -393.092 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.003 local terms energy: -149.070588 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.890 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -536.432812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.432812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.432812 (E_RNA) where: Base-Base interactions energy: -375.313 where: short stacking energy: -145.907 Base-Backbone interact. energy: -0.003 local terms energy: -161.116196 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -48.500 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: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -530.158039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.158039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.158039 (E_RNA) where: Base-Base interactions energy: -388.176 where: short stacking energy: -158.309 Base-Backbone interact. energy: -0.004 local terms energy: -141.978061 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -48.280 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: 439 Temperature: 1.150000 Total energy: -520.243837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.243837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.243837 (E_RNA) where: Base-Base interactions energy: -374.008 where: short stacking energy: -143.543 Base-Backbone interact. energy: -0.038 local terms energy: -146.197817 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -49.329 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: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -504.688430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.688430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.688430 (E_RNA) where: Base-Base interactions energy: -366.538 where: short stacking energy: -138.106 Base-Backbone interact. energy: -0.287 local terms energy: -137.864255 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -43.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -492.153770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.153770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.153770 (E_RNA) where: Base-Base interactions energy: -350.514 where: short stacking energy: -134.488 Base-Backbone interact. energy: -0.002 local terms energy: -141.637982 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -46.957 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: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -491.769717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.769717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.769717 (E_RNA) where: Base-Base interactions energy: -353.293 where: short stacking energy: -131.542 Base-Backbone interact. energy: -0.403 local terms energy: -138.073730 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -138.881423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.881423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.881423 (E_RNA) where: Base-Base interactions energy: -47.780 where: short stacking energy: -34.979 Base-Backbone interact. energy: -1.842 local terms energy: -90.547075 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -3.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -551.281673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.281673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.281673 (E_RNA) where: Base-Base interactions energy: -388.724 where: short stacking energy: -155.533 Base-Backbone interact. energy: -0.002 local terms energy: -162.555536 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -545.709229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.709229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.709229 (E_RNA) where: Base-Base interactions energy: -388.026 where: short stacking energy: -151.454 Base-Backbone interact. energy: -0.005 local terms energy: -157.678576 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -532.559036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.559036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.559036 (E_RNA) where: Base-Base interactions energy: -384.682 where: short stacking energy: -147.784 Base-Backbone interact. energy: -0.002 local terms energy: -148.336665 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -529.947372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.947372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.947372 (E_RNA) where: Base-Base interactions energy: -374.525 where: short stacking energy: -149.052 Base-Backbone interact. energy: -0.000 local terms energy: -155.900114 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -514.456068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.456068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.456068 (E_RNA) where: Base-Base interactions energy: -373.256 where: short stacking energy: -141.310 Base-Backbone interact. energy: -0.163 local terms energy: -141.721674 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -512.570444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.570444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.570444 (E_RNA) where: Base-Base interactions energy: -363.666 where: short stacking energy: -144.555 Base-Backbone interact. energy: -0.199 local terms energy: -148.706021 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -48.001 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: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -501.405691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.405691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.405691 (E_RNA) where: Base-Base interactions energy: -364.918 where: short stacking energy: -137.066 Base-Backbone interact. energy: -0.024 local terms energy: -136.464114 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -44.387 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: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -496.015037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.015037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.015037 (E_RNA) where: Base-Base interactions energy: -356.093 where: short stacking energy: -137.657 Base-Backbone interact. energy: -0.193 local terms energy: -139.728791 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -44.947 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: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -481.905081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.905081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.905081 (E_RNA) where: Base-Base interactions energy: -344.421 where: short stacking energy: -138.747 Base-Backbone interact. energy: -0.011 local terms energy: -137.473394 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -46.853 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: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -140.082687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.082687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.082687 (E_RNA) where: Base-Base interactions energy: -79.623 where: short stacking energy: -39.099 Base-Backbone interact. energy: 1.729 local terms energy: -62.188906 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: 6.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -555.988502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.988502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.988502 (E_RNA) where: Base-Base interactions energy: -394.701 where: short stacking energy: -159.867 Base-Backbone interact. energy: -0.245 local terms energy: -161.042783 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -50.123 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: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -550.976149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.976149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.976149 (E_RNA) where: Base-Base interactions energy: -389.003 where: short stacking energy: -155.737 Base-Backbone interact. energy: -0.080 local terms energy: -161.893263 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -535.604901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.604901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.604901 (E_RNA) where: Base-Base interactions energy: -382.623 where: short stacking energy: -147.817 Base-Backbone interact. energy: -0.005 local terms energy: -152.977789 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -46.477 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: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -534.799410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.799410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.799410 (E_RNA) where: Base-Base interactions energy: -382.427 where: short stacking energy: -148.333 Base-Backbone interact. energy: -0.006 local terms energy: -152.365891 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -48.093 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: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -514.786760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.786760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.786760 (E_RNA) where: Base-Base interactions energy: -371.827 where: short stacking energy: -145.804 Base-Backbone interact. energy: -0.009 local terms energy: -143.613712 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -518.847090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.847090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.847090 (E_RNA) where: Base-Base interactions energy: -364.779 where: short stacking energy: -145.558 Base-Backbone interact. energy: -0.220 local terms energy: -153.847922 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -509.542192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.542192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.542192 (E_RNA) where: Base-Base interactions energy: -354.452 where: short stacking energy: -140.386 Base-Backbone interact. energy: -0.500 local terms energy: -154.589719 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -47.372 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: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -490.586139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.586139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.586139 (E_RNA) where: Base-Base interactions energy: -350.873 where: short stacking energy: -143.177 Base-Backbone interact. energy: 0.337 local terms energy: -140.050615 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -493.953813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.953813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.953813 (E_RNA) where: Base-Base interactions energy: -359.230 where: short stacking energy: -142.782 Base-Backbone interact. energy: 0.214 local terms energy: -134.937708 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -43.140 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: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -137.246586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.246586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.246586 (E_RNA) where: Base-Base interactions energy: -57.270 where: short stacking energy: -34.351 Base-Backbone interact. energy: -1.793 local terms energy: -79.140276 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: 5.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -548.937858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.937858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.937858 (E_RNA) where: Base-Base interactions energy: -397.154 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.000 local terms energy: -152.117278 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -547.402703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.402703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.402703 (E_RNA) where: Base-Base interactions energy: -387.689 where: short stacking energy: -158.082 Base-Backbone interact. energy: -0.001 local terms energy: -160.716400 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -530.217365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.217365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.217365 (E_RNA) where: Base-Base interactions energy: -380.304 where: short stacking energy: -148.787 Base-Backbone interact. energy: -0.010 local terms energy: -149.903808 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -526.359308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.359308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.359308 (E_RNA) where: Base-Base interactions energy: -378.296 where: short stacking energy: -143.664 Base-Backbone interact. energy: -0.003 local terms energy: -148.060245 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -44.998 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: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -518.041557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.041557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.041557 (E_RNA) where: Base-Base interactions energy: -372.235 where: short stacking energy: -141.130 Base-Backbone interact. energy: -0.008 local terms energy: -145.798471 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -42.732 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: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -520.248793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.248793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.248793 (E_RNA) where: Base-Base interactions energy: -363.470 where: short stacking energy: -140.375 Base-Backbone interact. energy: -0.004 local terms energy: -156.774540 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -44.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -497.337886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.337886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.337886 (E_RNA) where: Base-Base interactions energy: -353.048 where: short stacking energy: -134.764 Base-Backbone interact. energy: -0.047 local terms energy: -144.243147 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -42.606 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: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -493.176881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.176881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.176881 (E_RNA) where: Base-Base interactions energy: -360.724 where: short stacking energy: -135.962 Base-Backbone interact. energy: -0.089 local terms energy: -132.364237 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -485.349886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.349886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.349886 (E_RNA) where: Base-Base interactions energy: -353.123 where: short stacking energy: -137.236 Base-Backbone interact. energy: -0.002 local terms energy: -132.320999 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -44.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -139.724793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.724793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.724793 (E_RNA) where: Base-Base interactions energy: -43.374 where: short stacking energy: -39.001 Base-Backbone interact. energy: -1.628 local terms energy: -94.970387 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -3.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -554.898774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.898774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.898774 (E_RNA) where: Base-Base interactions energy: -387.918 where: short stacking energy: -148.494 Base-Backbone interact. energy: 0.245 local terms energy: -167.939078 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -542.951791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.951791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.951791 (E_RNA) where: Base-Base interactions energy: -385.592 where: short stacking energy: -150.618 Base-Backbone interact. energy: -0.002 local terms energy: -157.357896 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -549.362300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.362300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.362300 (E_RNA) where: Base-Base interactions energy: -399.659 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.001 local terms energy: -149.702461 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -522.378192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.378192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.378192 (E_RNA) where: Base-Base interactions energy: -359.223 where: short stacking energy: -133.191 Base-Backbone interact. energy: -0.169 local terms energy: -163.153318 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -517.749007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.749007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.749007 (E_RNA) where: Base-Base interactions energy: -370.628 where: short stacking energy: -144.144 Base-Backbone interact. energy: -0.223 local terms energy: -146.998781 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -512.916636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.916636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.916636 (E_RNA) where: Base-Base interactions energy: -365.686 where: short stacking energy: -138.746 Base-Backbone interact. energy: 0.584 local terms energy: -147.814709 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -46.817 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: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -513.396324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.396324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.396324 (E_RNA) where: Base-Base interactions energy: -370.223 where: short stacking energy: -140.589 Base-Backbone interact. energy: -0.045 local terms energy: -143.128662 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -42.801 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: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -496.167989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.167989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.167989 (E_RNA) where: Base-Base interactions energy: -362.143 where: short stacking energy: -147.300 Base-Backbone interact. energy: -0.008 local terms energy: -134.017208 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -44.692 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: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -493.208544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.208544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.208544 (E_RNA) where: Base-Base interactions energy: -360.745 where: short stacking energy: -139.700 Base-Backbone interact. energy: -0.259 local terms energy: -132.205054 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -128.066566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.066566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.066566 (E_RNA) where: Base-Base interactions energy: -50.245 where: short stacking energy: -31.501 Base-Backbone interact. energy: -1.111 local terms energy: -76.710765 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: 3.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -550.106478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.106478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.106478 (E_RNA) where: Base-Base interactions energy: -385.671 where: short stacking energy: -155.886 Base-Backbone interact. energy: -0.001 local terms energy: -164.434266 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -549.212100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.212100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.212100 (E_RNA) where: Base-Base interactions energy: -389.753 where: short stacking energy: -149.384 Base-Backbone interact. energy: -0.049 local terms energy: -159.412572 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -528.048957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.048957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.048957 (E_RNA) where: Base-Base interactions energy: -369.365 where: short stacking energy: -145.057 Base-Backbone interact. energy: -0.004 local terms energy: -158.680523 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -44.528 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: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -542.871761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.871761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.871761 (E_RNA) where: Base-Base interactions energy: -383.911 where: short stacking energy: -154.402 Base-Backbone interact. energy: -0.081 local terms energy: -158.879659 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -48.862 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: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -521.730279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.730279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.730279 (E_RNA) where: Base-Base interactions energy: -377.460 where: short stacking energy: -142.377 Base-Backbone interact. energy: -0.290 local terms energy: -143.980106 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -44.586 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: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -509.067124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.067124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.067124 (E_RNA) where: Base-Base interactions energy: -360.554 where: short stacking energy: -131.955 Base-Backbone interact. energy: -0.124 local terms energy: -148.388989 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -40.992 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: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -492.836766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.836766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.836766 (E_RNA) where: Base-Base interactions energy: -346.793 where: short stacking energy: -135.259 Base-Backbone interact. energy: -0.514 local terms energy: -145.530329 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -41.187 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: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -507.592629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.592629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.592629 (E_RNA) where: Base-Base interactions energy: -362.257 where: short stacking energy: -144.990 Base-Backbone interact. energy: -0.002 local terms energy: -145.333788 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -507.584548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.584548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.584548 (E_RNA) where: Base-Base interactions energy: -368.154 where: short stacking energy: -140.420 Base-Backbone interact. energy: -0.043 local terms energy: -139.387333 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -46.250 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: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -131.036669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.036669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.036669 (E_RNA) where: Base-Base interactions energy: -51.733 where: short stacking energy: -43.467 Base-Backbone interact. energy: 0.927 local terms energy: -80.682736 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -0.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -572.843349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.843349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.843349 (E_RNA) where: Base-Base interactions energy: -402.549 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.003 local terms energy: -170.291651 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -548.714008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.714008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.714008 (E_RNA) where: Base-Base interactions energy: -398.490 where: short stacking energy: -155.352 Base-Backbone interact. energy: -0.664 local terms energy: -149.559579 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -45.784 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: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -523.261979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.261979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.261979 (E_RNA) where: Base-Base interactions energy: -369.309 where: short stacking energy: -142.372 Base-Backbone interact. energy: -0.012 local terms energy: -153.940866 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -42.503 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: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -536.573201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.573201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.573201 (E_RNA) where: Base-Base interactions energy: -378.293 where: short stacking energy: -150.235 Base-Backbone interact. energy: -0.010 local terms energy: -158.270348 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -46.202 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: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -518.835829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.835829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.835829 (E_RNA) where: Base-Base interactions energy: -378.315 where: short stacking energy: -147.052 Base-Backbone interact. energy: -0.923 local terms energy: -139.597509 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -47.733 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: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -514.498464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.498464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.498464 (E_RNA) where: Base-Base interactions energy: -375.639 where: short stacking energy: -143.004 Base-Backbone interact. energy: -0.812 local terms energy: -138.047771 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -42.826 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: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -500.492718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.492718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.492718 (E_RNA) where: Base-Base interactions energy: -369.091 where: short stacking energy: -130.137 Base-Backbone interact. energy: -0.018 local terms energy: -131.384258 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -40.123 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: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -497.931981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.931981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.931981 (E_RNA) where: Base-Base interactions energy: -356.685 where: short stacking energy: -134.447 Base-Backbone interact. energy: 1.005 local terms energy: -142.251296 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -42.260 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: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -506.324953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.324953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.324953 (E_RNA) where: Base-Base interactions energy: -369.013 where: short stacking energy: -139.979 Base-Backbone interact. energy: -0.002 local terms energy: -137.310402 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -128.107695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.107695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.107695 (E_RNA) where: Base-Base interactions energy: -40.320 where: short stacking energy: -27.548 Base-Backbone interact. energy: 0.304 local terms energy: -88.092165 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: 0.851 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: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -555.761664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.761664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.761664 (E_RNA) where: Base-Base interactions energy: -393.028 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.002 local terms energy: -162.731665 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -48.894 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: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -541.164861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.164861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.164861 (E_RNA) where: Base-Base interactions energy: -379.377 where: short stacking energy: -153.326 Base-Backbone interact. energy: -0.003 local terms energy: -161.784612 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -46.172 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: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -535.049130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.049130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.049130 (E_RNA) where: Base-Base interactions energy: -384.485 where: short stacking energy: -151.281 Base-Backbone interact. energy: -0.016 local terms energy: -150.548182 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -48.597 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: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -534.845552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.845552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.845552 (E_RNA) where: Base-Base interactions energy: -385.480 where: short stacking energy: -149.443 Base-Backbone interact. energy: -0.054 local terms energy: -149.311941 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -43.967 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: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -540.007783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.007783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.007783 (E_RNA) where: Base-Base interactions energy: -377.916 where: short stacking energy: -149.504 Base-Backbone interact. energy: -0.004 local terms energy: -162.087331 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -51.706 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: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -507.142827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.142827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.142827 (E_RNA) where: Base-Base interactions energy: -361.858 where: short stacking energy: -137.611 Base-Backbone interact. energy: -0.001 local terms energy: -145.283967 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -43.225 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: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -511.945053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.945053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.945053 (E_RNA) where: Base-Base interactions energy: -367.246 where: short stacking energy: -142.943 Base-Backbone interact. energy: 0.164 local terms energy: -144.863799 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -501.090014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.090014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.090014 (E_RNA) where: Base-Base interactions energy: -351.508 where: short stacking energy: -141.462 Base-Backbone interact. energy: -0.046 local terms energy: -150.334946 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -487.841519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.841519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.841519 (E_RNA) where: Base-Base interactions energy: -344.947 where: short stacking energy: -134.477 Base-Backbone interact. energy: -0.159 local terms energy: -142.736093 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -41.876 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: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -136.186741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.186741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.186741 (E_RNA) where: Base-Base interactions energy: -59.672 where: short stacking energy: -39.807 Base-Backbone interact. energy: -0.095 local terms energy: -76.419663 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: 2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -553.927298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.927298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.927298 (E_RNA) where: Base-Base interactions energy: -393.044 where: short stacking energy: -153.857 Base-Backbone interact. energy: -0.210 local terms energy: -160.823197 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -550.044011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.044011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.044011 (E_RNA) where: Base-Base interactions energy: -391.429 where: short stacking energy: -150.317 Base-Backbone interact. energy: -0.097 local terms energy: -158.518148 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -45.272 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: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -527.263388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.263388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.263388 (E_RNA) where: Base-Base interactions energy: -370.038 where: short stacking energy: -138.149 Base-Backbone interact. energy: 0.942 local terms energy: -158.167400 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -44.431 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: 447 Temperature: 1.050000 Total energy: -535.491273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.491273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.491273 (E_RNA) where: Base-Base interactions energy: -366.367 where: short stacking energy: -146.023 Base-Backbone interact. energy: -0.281 local terms energy: -169.011973 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -534.126720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.126720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.126720 (E_RNA) where: Base-Base interactions energy: -379.822 where: short stacking energy: -145.207 Base-Backbone interact. energy: -0.042 local terms energy: -154.262249 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -500.737028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.737028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.737028 (E_RNA) where: Base-Base interactions energy: -356.928 where: short stacking energy: -139.223 Base-Backbone interact. energy: -0.010 local terms energy: -144.126831 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -512.777734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.777734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.777734 (E_RNA) where: Base-Base interactions energy: -371.086 where: short stacking energy: -143.274 Base-Backbone interact. energy: 0.233 local terms energy: -141.925447 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -487.582873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.582873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.582873 (E_RNA) where: Base-Base interactions energy: -361.829 where: short stacking energy: -134.732 Base-Backbone interact. energy: -0.012 local terms energy: -125.741849 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -42.710 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: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -481.358225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.358225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.358225 (E_RNA) where: Base-Base interactions energy: -345.095 where: short stacking energy: -138.435 Base-Backbone interact. energy: -0.002 local terms energy: -136.261505 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -43.859 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: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -126.288857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.288857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.288857 (E_RNA) where: Base-Base interactions energy: -48.337 where: short stacking energy: -28.951 Base-Backbone interact. energy: 0.185 local terms energy: -78.136452 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: 2.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -557.456426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.456426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.456426 (E_RNA) where: Base-Base interactions energy: -395.565 where: short stacking energy: -157.448 Base-Backbone interact. energy: -0.111 local terms energy: -162.761311 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -554.675857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.675857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.675857 (E_RNA) where: Base-Base interactions energy: -391.744 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.165 local terms energy: -162.767092 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -553.004922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.004922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.004922 (E_RNA) where: Base-Base interactions energy: -385.754 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.036 local terms energy: -167.214610 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -51.529 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: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -523.685342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.685342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.685342 (E_RNA) where: Base-Base interactions energy: -371.974 where: short stacking energy: -142.921 Base-Backbone interact. energy: -0.001 local terms energy: -151.709525 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -41.678 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: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -527.519470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.519470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.519470 (E_RNA) where: Base-Base interactions energy: -379.692 where: short stacking energy: -147.813 Base-Backbone interact. energy: -0.010 local terms energy: -148.629843 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -509.144121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.144121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.144121 (E_RNA) where: Base-Base interactions energy: -361.042 where: short stacking energy: -139.668 Base-Backbone interact. energy: -0.010 local terms energy: -148.092782 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -502.935652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.935652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.935652 (E_RNA) where: Base-Base interactions energy: -354.030 where: short stacking energy: -128.301 Base-Backbone interact. energy: 0.615 local terms energy: -149.521008 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -488.745264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.745264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.745264 (E_RNA) where: Base-Base interactions energy: -355.275 where: short stacking energy: -123.913 Base-Backbone interact. energy: 1.020 local terms energy: -134.841314 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -483.077642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.077642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.077642 (E_RNA) where: Base-Base interactions energy: -356.313 where: short stacking energy: -136.952 Base-Backbone interact. energy: -0.010 local terms energy: -129.935272 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -126.898173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.898173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.898173 (E_RNA) where: Base-Base interactions energy: -40.893 where: short stacking energy: -29.992 Base-Backbone interact. energy: 0.073 local terms energy: -86.555396 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -553.899688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.899688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.899688 (E_RNA) where: Base-Base interactions energy: -392.459 where: short stacking energy: -153.751 Base-Backbone interact. energy: -0.002 local terms energy: -161.438421 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -48.150 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: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -550.779738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.779738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.779738 (E_RNA) where: Base-Base interactions energy: -386.501 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.523 local terms energy: -163.756317 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -51.290 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: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -539.656003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.656003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.656003 (E_RNA) where: Base-Base interactions energy: -379.743 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.035 local terms energy: -159.878671 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -49.823 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: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -540.354930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.354930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.354930 (E_RNA) where: Base-Base interactions energy: -391.137 where: short stacking energy: -146.126 Base-Backbone interact. energy: -0.002 local terms energy: -149.215477 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -46.435 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: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -539.817951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.817951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.817951 (E_RNA) where: Base-Base interactions energy: -391.097 where: short stacking energy: -152.990 Base-Backbone interact. energy: -0.010 local terms energy: -148.711382 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -47.678 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: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -517.180821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.180821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.180821 (E_RNA) where: Base-Base interactions energy: -367.006 where: short stacking energy: -145.520 Base-Backbone interact. energy: -0.415 local terms energy: -149.760184 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -514.396080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.396080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.396080 (E_RNA) where: Base-Base interactions energy: -373.651 where: short stacking energy: -147.496 Base-Backbone interact. energy: -0.003 local terms energy: -140.741854 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -45.323 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: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -512.263515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.263515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.263515 (E_RNA) where: Base-Base interactions energy: -358.130 where: short stacking energy: -137.590 Base-Backbone interact. energy: -0.212 local terms energy: -154.359820 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -476.956242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.956242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.956242 (E_RNA) where: Base-Base interactions energy: -344.552 where: short stacking energy: -131.520 Base-Backbone interact. energy: -0.045 local terms energy: -132.359006 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -142.794090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.794090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.794090 (E_RNA) where: Base-Base interactions energy: -50.980 where: short stacking energy: -32.492 Base-Backbone interact. energy: 0.650 local terms energy: -92.464457 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -5.908 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: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -561.318886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.318886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.318886 (E_RNA) where: Base-Base interactions energy: -394.739 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.003 local terms energy: -166.577034 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -51.786 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: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -548.789079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.789079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.789079 (E_RNA) where: Base-Base interactions energy: -384.091 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.005 local terms energy: -164.692616 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.000 (S_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: 450 Temperature: 1.000000 Total energy: -550.145827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.145827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.145827 (E_RNA) where: Base-Base interactions energy: -394.847 where: short stacking energy: -157.817 Base-Backbone interact. energy: -0.001 local terms energy: -155.297749 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -526.997283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.997283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.997283 (E_RNA) where: Base-Base interactions energy: -375.834 where: short stacking energy: -156.113 Base-Backbone interact. energy: -0.122 local terms energy: -151.040652 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -47.952 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: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -514.840282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.840282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.840282 (E_RNA) where: Base-Base interactions energy: -377.054 where: short stacking energy: -147.077 Base-Backbone interact. energy: -0.001 local terms energy: -137.785332 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -46.177 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: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -514.009213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.009213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.009213 (E_RNA) where: Base-Base interactions energy: -363.537 where: short stacking energy: -144.018 Base-Backbone interact. energy: -0.320 local terms energy: -150.152609 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -507.983609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.983609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.983609 (E_RNA) where: Base-Base interactions energy: -368.203 where: short stacking energy: -150.893 Base-Backbone interact. energy: -0.174 local terms energy: -139.605899 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -46.133 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: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -490.411169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.411169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.411169 (E_RNA) where: Base-Base interactions energy: -350.662 where: short stacking energy: -133.386 Base-Backbone interact. energy: -0.015 local terms energy: -139.733536 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -41.056 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: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -484.451757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.451757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.451757 (E_RNA) where: Base-Base interactions energy: -347.972 where: short stacking energy: -129.775 Base-Backbone interact. energy: -0.090 local terms energy: -136.389806 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -126.705487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.705487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.705487 (E_RNA) where: Base-Base interactions energy: -32.864 where: short stacking energy: -28.958 Base-Backbone interact. energy: -0.701 local terms energy: -93.141064 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: 1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -558.300219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.300219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.300219 (E_RNA) where: Base-Base interactions energy: -392.241 where: short stacking energy: -153.822 Base-Backbone interact. energy: -0.003 local terms energy: -166.056277 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -49.877 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: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -547.770477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.770477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.770477 (E_RNA) where: Base-Base interactions energy: -383.020 where: short stacking energy: -146.440 Base-Backbone interact. energy: -0.000 local terms energy: -164.749801 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -47.817 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: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -536.820940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.820940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.820940 (E_RNA) where: Base-Base interactions energy: -384.196 where: short stacking energy: -156.857 Base-Backbone interact. energy: -0.043 local terms energy: -152.582187 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -46.642 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: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -542.272252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.272252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.272252 (E_RNA) where: Base-Base interactions energy: -383.583 where: short stacking energy: -146.188 Base-Backbone interact. energy: 0.248 local terms energy: -158.937374 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -46.622 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: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -513.635004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.635004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.635004 (E_RNA) where: Base-Base interactions energy: -378.057 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.182 local terms energy: -135.396262 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -44.479 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: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -514.205828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.205828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.205828 (E_RNA) where: Base-Base interactions energy: -363.578 where: short stacking energy: -143.440 Base-Backbone interact. energy: -0.337 local terms energy: -150.579741 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -504.895736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.895736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.895736 (E_RNA) where: Base-Base interactions energy: -366.647 where: short stacking energy: -141.136 Base-Backbone interact. energy: -0.411 local terms energy: -140.690612 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.853 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -513.635757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.635757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.635757 (E_RNA) where: Base-Base interactions energy: -373.207 where: short stacking energy: -139.314 Base-Backbone interact. energy: -0.300 local terms energy: -140.129585 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -481.801419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.801419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.801419 (E_RNA) where: Base-Base interactions energy: -349.421 where: short stacking energy: -131.952 Base-Backbone interact. energy: -0.042 local terms energy: -132.338716 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -134.967137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.967137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.967137 (E_RNA) where: Base-Base interactions energy: -33.863 where: short stacking energy: -33.099 Base-Backbone interact. energy: -0.771 local terms energy: -100.333269 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -0.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -556.285435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.285435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.285435 (E_RNA) where: Base-Base interactions energy: -393.384 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.051 local terms energy: -162.850149 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -47.334 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: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -540.756079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.756079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.756079 (E_RNA) where: Base-Base interactions energy: -383.307 where: short stacking energy: -147.300 Base-Backbone interact. energy: -0.002 local terms energy: -158.560504 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -532.926938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.926938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.926938 (E_RNA) where: Base-Base interactions energy: -380.842 where: short stacking energy: -146.349 Base-Backbone interact. energy: -0.296 local terms energy: -151.820116 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -526.651961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.651961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.651961 (E_RNA) where: Base-Base interactions energy: -371.172 where: short stacking energy: -142.787 Base-Backbone interact. energy: -0.060 local terms energy: -155.419675 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -46.365 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: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -503.418134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.418134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.418134 (E_RNA) where: Base-Base interactions energy: -368.293 where: short stacking energy: -132.579 Base-Backbone interact. energy: -0.350 local terms energy: -134.775178 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -503.715518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.715518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.715518 (E_RNA) where: Base-Base interactions energy: -348.007 where: short stacking energy: -132.903 Base-Backbone interact. energy: 1.258 local terms energy: -156.965899 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -519.525743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.525743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.525743 (E_RNA) where: Base-Base interactions energy: -374.724 where: short stacking energy: -152.939 Base-Backbone interact. energy: -0.007 local terms energy: -144.794496 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -47.685 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: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -479.281985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.281985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.281985 (E_RNA) where: Base-Base interactions energy: -342.636 where: short stacking energy: -130.453 Base-Backbone interact. energy: -0.628 local terms energy: -136.017869 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -42.721 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: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -510.578842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.578842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.578842 (E_RNA) where: Base-Base interactions energy: -367.716 where: short stacking energy: -146.758 Base-Backbone interact. energy: 1.201 local terms energy: -144.064083 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -45.569 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: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -140.722709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.722709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.722709 (E_RNA) where: Base-Base interactions energy: -44.844 where: short stacking energy: -44.844 Base-Backbone interact. energy: -0.200 local terms energy: -95.678335 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -5.127 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: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -557.232349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.232349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.232349 (E_RNA) where: Base-Base interactions energy: -389.968 where: short stacking energy: -154.603 Base-Backbone interact. energy: -0.001 local terms energy: -167.263716 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -48.339 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: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -546.903806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.903806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.903806 (E_RNA) where: Base-Base interactions energy: -384.414 where: short stacking energy: -151.489 Base-Backbone interact. energy: -0.017 local terms energy: -162.473445 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -545.686002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.686002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.686002 (E_RNA) where: Base-Base interactions energy: -381.285 where: short stacking energy: -152.280 Base-Backbone interact. energy: -0.002 local terms energy: -164.398575 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -522.676378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.676378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.676378 (E_RNA) where: Base-Base interactions energy: -375.183 where: short stacking energy: -148.795 Base-Backbone interact. energy: -0.165 local terms energy: -147.328106 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -45.788 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: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -520.278117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.278117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.278117 (E_RNA) where: Base-Base interactions energy: -374.930 where: short stacking energy: -148.998 Base-Backbone interact. energy: -0.026 local terms energy: -146.381454 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -520.271889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.271889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.271889 (E_RNA) where: Base-Base interactions energy: -377.887 where: short stacking energy: -147.086 Base-Backbone interact. energy: -0.034 local terms energy: -142.351258 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -517.220898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.220898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.220898 (E_RNA) where: Base-Base interactions energy: -373.898 where: short stacking energy: -145.095 Base-Backbone interact. energy: 0.564 local terms energy: -143.886850 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -47.453 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: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -484.881629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.881629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.881629 (E_RNA) where: Base-Base interactions energy: -351.783 where: short stacking energy: -130.350 Base-Backbone interact. energy: -0.002 local terms energy: -133.095921 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -478.232404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.232404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.232404 (E_RNA) where: Base-Base interactions energy: -335.423 where: short stacking energy: -133.785 Base-Backbone interact. energy: -0.308 local terms energy: -142.501932 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -42.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -155.036576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.036576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.036576 (E_RNA) where: Base-Base interactions energy: -69.011 where: short stacking energy: -26.823 Base-Backbone interact. energy: -0.357 local terms energy: -88.884897 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.217 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -554.320127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.320127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.320127 (E_RNA) where: Base-Base interactions energy: -394.795 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.002 local terms energy: -160.293517 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -555.825600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.825600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.825600 (E_RNA) where: Base-Base interactions energy: -398.213 where: short stacking energy: -150.274 Base-Backbone interact. energy: -0.044 local terms energy: -157.569065 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -49.183 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: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -538.461899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.461899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.461899 (E_RNA) where: Base-Base interactions energy: -385.072 where: short stacking energy: -153.130 Base-Backbone interact. energy: -0.000 local terms energy: -153.389247 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -534.805381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.805381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.805381 (E_RNA) where: Base-Base interactions energy: -383.436 where: short stacking energy: -152.289 Base-Backbone interact. energy: -0.190 local terms energy: -151.449094 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -529.664817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.664817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.664817 (E_RNA) where: Base-Base interactions energy: -385.799 where: short stacking energy: -149.799 Base-Backbone interact. energy: 1.051 local terms energy: -144.916833 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -523.375144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.375144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.375144 (E_RNA) where: Base-Base interactions energy: -376.636 where: short stacking energy: -142.024 Base-Backbone interact. energy: -0.127 local terms energy: -147.007163 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -512.942115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.942115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.942115 (E_RNA) where: Base-Base interactions energy: -362.550 where: short stacking energy: -140.308 Base-Backbone interact. energy: -0.004 local terms energy: -150.388075 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -44.659 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: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -490.728339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.728339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.728339 (E_RNA) where: Base-Base interactions energy: -342.697 where: short stacking energy: -136.151 Base-Backbone interact. energy: -0.672 local terms energy: -147.360263 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -498.992093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.992093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.992093 (E_RNA) where: Base-Base interactions energy: -367.656 where: short stacking energy: -143.990 Base-Backbone interact. energy: 0.841 local terms energy: -136.250218 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -129.215270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.215270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.215270 (E_RNA) where: Base-Base interactions energy: -47.992 where: short stacking energy: -47.445 Base-Backbone interact. energy: -0.360 local terms energy: -80.862844 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -2.922 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: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -561.782562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.782562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.782562 (E_RNA) where: Base-Base interactions energy: -399.270 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.003 local terms energy: -162.509516 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -557.671762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.671762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.671762 (E_RNA) where: Base-Base interactions energy: -395.289 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.042 local terms energy: -162.340967 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -47.654 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: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -544.352988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.352988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.352988 (E_RNA) where: Base-Base interactions energy: -385.703 where: short stacking energy: -150.284 Base-Backbone interact. energy: -0.053 local terms energy: -158.596958 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -45.377 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: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -530.149181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.149181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.149181 (E_RNA) where: Base-Base interactions energy: -376.306 where: short stacking energy: -147.278 Base-Backbone interact. energy: -0.648 local terms energy: -153.194634 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -47.755 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: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -543.837747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.837747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.837747 (E_RNA) where: Base-Base interactions energy: -395.366 where: short stacking energy: -160.700 Base-Backbone interact. energy: -0.123 local terms energy: -148.348659 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -46.836 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: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -512.405991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.405991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.405991 (E_RNA) where: Base-Base interactions energy: -371.737 where: short stacking energy: -140.056 Base-Backbone interact. energy: -0.013 local terms energy: -140.655770 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -523.370285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.370285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.370285 (E_RNA) where: Base-Base interactions energy: -376.802 where: short stacking energy: -149.963 Base-Backbone interact. energy: -0.173 local terms energy: -146.395065 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -506.781536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.781536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.781536 (E_RNA) where: Base-Base interactions energy: -362.013 where: short stacking energy: -132.561 Base-Backbone interact. energy: -0.160 local terms energy: -144.608977 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -46.055 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: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -454.234393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.234393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.234393 (E_RNA) where: Base-Base interactions energy: -326.870 where: short stacking energy: -129.144 Base-Backbone interact. energy: 0.947 local terms energy: -128.311992 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -131.224454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.224454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.224454 (E_RNA) where: Base-Base interactions energy: -48.506 where: short stacking energy: -41.208 Base-Backbone interact. energy: -0.288 local terms energy: -82.430561 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: 5.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -563.154118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.154118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.154118 (E_RNA) where: Base-Base interactions energy: -400.375 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.001 local terms energy: -162.778481 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -547.777976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.777976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.777976 (E_RNA) where: Base-Base interactions energy: -384.421 where: short stacking energy: -148.454 Base-Backbone interact. energy: -0.006 local terms energy: -163.350862 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -552.918820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.918820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.918820 (E_RNA) where: Base-Base interactions energy: -386.832 where: short stacking energy: -153.137 Base-Backbone interact. energy: -0.000 local terms energy: -166.086639 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -526.926871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.926871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.926871 (E_RNA) where: Base-Base interactions energy: -378.220 where: short stacking energy: -140.561 Base-Backbone interact. energy: -0.041 local terms energy: -148.666143 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -40.681 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: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -520.059951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.059951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.059951 (E_RNA) where: Base-Base interactions energy: -370.779 where: short stacking energy: -147.421 Base-Backbone interact. energy: -0.004 local terms energy: -149.277586 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -513.465198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.465198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.465198 (E_RNA) where: Base-Base interactions energy: -371.002 where: short stacking energy: -145.083 Base-Backbone interact. energy: -0.082 local terms energy: -142.381229 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -46.181 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: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -525.084967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.084967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.084967 (E_RNA) where: Base-Base interactions energy: -372.392 where: short stacking energy: -140.828 Base-Backbone interact. energy: -0.084 local terms energy: -152.608393 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -500.352616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.352616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.352616 (E_RNA) where: Base-Base interactions energy: -351.386 where: short stacking energy: -129.773 Base-Backbone interact. energy: -0.108 local terms energy: -149.276968 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -428.961519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.961519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.961519 (E_RNA) where: Base-Base interactions energy: -294.213 where: short stacking energy: -111.470 Base-Backbone interact. energy: -0.103 local terms energy: -136.323880 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -127.873446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.873446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.873446 (E_RNA) where: Base-Base interactions energy: -46.219 where: short stacking energy: -46.168 Base-Backbone interact. energy: -0.311 local terms energy: -83.467707 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -4.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -563.524405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.524405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.524405 (E_RNA) where: Base-Base interactions energy: -394.069 where: short stacking energy: -155.723 Base-Backbone interact. energy: -0.000 local terms energy: -169.455076 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -553.248438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.248438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.248438 (E_RNA) where: Base-Base interactions energy: -394.956 where: short stacking energy: -153.094 Base-Backbone interact. energy: -0.102 local terms energy: -158.190526 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -46.014 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: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -552.196999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.196999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.196999 (E_RNA) where: Base-Base interactions energy: -397.981 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.239 local terms energy: -153.976938 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -47.660 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: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -534.671099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.671099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.671099 (E_RNA) where: Base-Base interactions energy: -375.019 where: short stacking energy: -144.023 Base-Backbone interact. energy: -0.011 local terms energy: -159.775104 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -531.054172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.054172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.054172 (E_RNA) where: Base-Base interactions energy: -383.203 where: short stacking energy: -150.512 Base-Backbone interact. energy: -0.044 local terms energy: -147.807680 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -515.853652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.853652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.853652 (E_RNA) where: Base-Base interactions energy: -362.151 where: short stacking energy: -144.230 Base-Backbone interact. energy: 0.439 local terms energy: -154.141058 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -518.090366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.090366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.090366 (E_RNA) where: Base-Base interactions energy: -376.349 where: short stacking energy: -141.433 Base-Backbone interact. energy: -0.610 local terms energy: -141.812349 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -497.623895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.623895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.623895 (E_RNA) where: Base-Base interactions energy: -362.905 where: short stacking energy: -143.223 Base-Backbone interact. energy: -0.290 local terms energy: -134.428845 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -426.128978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.128978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.128978 (E_RNA) where: Base-Base interactions energy: -298.184 where: short stacking energy: -107.146 Base-Backbone interact. energy: -0.294 local terms energy: -127.650897 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -30.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -124.513382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.513382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.513382 (E_RNA) where: Base-Base interactions energy: -52.459 where: short stacking energy: -39.127 Base-Backbone interact. energy: -0.609 local terms energy: -71.444749 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: 0.313 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: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -556.789463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.789463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.789463 (E_RNA) where: Base-Base interactions energy: -399.242 where: short stacking energy: -156.750 Base-Backbone interact. energy: -0.220 local terms energy: -157.460869 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -556.707134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.707134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.707134 (E_RNA) where: Base-Base interactions energy: -384.218 where: short stacking energy: -146.814 Base-Backbone interact. energy: -0.081 local terms energy: -172.408130 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -549.530955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.530955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.530955 (E_RNA) where: Base-Base interactions energy: -391.699 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.124 local terms energy: -157.708806 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -48.585 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: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -539.887780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.887780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.887780 (E_RNA) where: Base-Base interactions energy: -377.409 where: short stacking energy: -152.503 Base-Backbone interact. energy: -0.165 local terms energy: -162.313708 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -530.151328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.151328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.151328 (E_RNA) where: Base-Base interactions energy: -381.108 where: short stacking energy: -151.463 Base-Backbone interact. energy: -0.001 local terms energy: -149.043186 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -518.306504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.306504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.306504 (E_RNA) where: Base-Base interactions energy: -367.282 where: short stacking energy: -136.904 Base-Backbone interact. energy: -1.062 local terms energy: -149.962463 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -46.105 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: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -514.451021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.451021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.451021 (E_RNA) where: Base-Base interactions energy: -366.515 where: short stacking energy: -142.163 Base-Backbone interact. energy: -0.123 local terms energy: -147.812895 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -495.645376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.645376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.645376 (E_RNA) where: Base-Base interactions energy: -344.265 where: short stacking energy: -126.674 Base-Backbone interact. energy: -0.006 local terms energy: -151.374492 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -487.079254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.079254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.079254 (E_RNA) where: Base-Base interactions energy: -355.357 where: short stacking energy: -136.974 Base-Backbone interact. energy: -0.004 local terms energy: -131.718292 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -125.271563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.271563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.271563 (E_RNA) where: Base-Base interactions energy: -41.472 where: short stacking energy: -38.287 Base-Backbone interact. energy: 1.842 local terms energy: -86.276828 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -0.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -564.004460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.004460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.004460 (E_RNA) where: Base-Base interactions energy: -402.335 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.001 local terms energy: -161.817266 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -547.487939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.487939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.487939 (E_RNA) where: Base-Base interactions energy: -388.684 where: short stacking energy: -148.114 Base-Backbone interact. energy: -0.239 local terms energy: -158.564801 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -544.991197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.991197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.991197 (E_RNA) where: Base-Base interactions energy: -388.499 where: short stacking energy: -151.405 Base-Backbone interact. energy: -0.002 local terms energy: -156.490017 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -544.609025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.609025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.609025 (E_RNA) where: Base-Base interactions energy: -392.267 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.000 local terms energy: -152.341247 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -49.417 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: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -528.414252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.414252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.414252 (E_RNA) where: Base-Base interactions energy: -383.566 where: short stacking energy: -150.743 Base-Backbone interact. energy: -0.468 local terms energy: -144.379985 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -507.854974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.854974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.854974 (E_RNA) where: Base-Base interactions energy: -359.926 where: short stacking energy: -140.851 Base-Backbone interact. energy: -0.393 local terms energy: -147.738954 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -519.535438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.535438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.535438 (E_RNA) where: Base-Base interactions energy: -377.226 where: short stacking energy: -147.292 Base-Backbone interact. energy: -0.102 local terms energy: -143.323817 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -487.464112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.464112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.464112 (E_RNA) where: Base-Base interactions energy: -347.844 where: short stacking energy: -133.219 Base-Backbone interact. energy: -0.038 local terms energy: -139.769270 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -499.133949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.133949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.133949 (E_RNA) where: Base-Base interactions energy: -365.776 where: short stacking energy: -133.087 Base-Backbone interact. energy: -0.021 local terms energy: -133.337439 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -45.327 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: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -131.288299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.288299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.288299 (E_RNA) where: Base-Base interactions energy: -41.833 where: short stacking energy: -38.569 Base-Backbone interact. energy: -0.286 local terms energy: -89.169884 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: 2.140 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: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -557.039775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.039775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.039775 (E_RNA) where: Base-Base interactions energy: -388.992 where: short stacking energy: -153.897 Base-Backbone interact. energy: -0.005 local terms energy: -168.042384 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -553.149575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.149575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.149575 (E_RNA) where: Base-Base interactions energy: -394.640 where: short stacking energy: -156.559 Base-Backbone interact. energy: -1.331 local terms energy: -157.177857 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -48.898 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: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -546.475262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.475262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.475262 (E_RNA) where: Base-Base interactions energy: -387.598 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.006 local terms energy: -158.871918 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -50.674 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: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -530.870083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.870083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.870083 (E_RNA) where: Base-Base interactions energy: -376.200 where: short stacking energy: -143.650 Base-Backbone interact. energy: -0.010 local terms energy: -154.660009 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -46.007 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: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -528.125980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.125980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.125980 (E_RNA) where: Base-Base interactions energy: -376.960 where: short stacking energy: -154.826 Base-Backbone interact. energy: -0.006 local terms energy: -151.159181 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -48.397 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: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -524.433876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.433876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.433876 (E_RNA) where: Base-Base interactions energy: -382.666 where: short stacking energy: -149.841 Base-Backbone interact. energy: -0.046 local terms energy: -141.721728 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -489.508652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.508652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.508652 (E_RNA) where: Base-Base interactions energy: -354.650 where: short stacking energy: -129.498 Base-Backbone interact. energy: -0.396 local terms energy: -136.154472 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -487.771383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.771383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.771383 (E_RNA) where: Base-Base interactions energy: -344.316 where: short stacking energy: -126.152 Base-Backbone interact. energy: -0.014 local terms energy: -143.441463 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -45.648 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: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -478.993350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.993350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.993350 (E_RNA) where: Base-Base interactions energy: -347.600 where: short stacking energy: -133.178 Base-Backbone interact. energy: -0.666 local terms energy: -130.726964 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -41.834 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: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -119.628683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.628683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.628683 (E_RNA) where: Base-Base interactions energy: -34.757 where: short stacking energy: -26.919 Base-Backbone interact. energy: -1.078 local terms energy: -85.496232 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: 5.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -550.862507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.862507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.862507 (E_RNA) where: Base-Base interactions energy: -395.720 where: short stacking energy: -153.021 Base-Backbone interact. energy: -0.076 local terms energy: -155.066161 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -543.223685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.223685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.223685 (E_RNA) where: Base-Base interactions energy: -389.848 where: short stacking energy: -143.133 Base-Backbone interact. energy: -0.013 local terms energy: -153.362466 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -546.209839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.209839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.209839 (E_RNA) where: Base-Base interactions energy: -389.207 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.303 local terms energy: -156.699498 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -526.993154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.993154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.993154 (E_RNA) where: Base-Base interactions energy: -377.066 where: short stacking energy: -148.081 Base-Backbone interact. energy: -0.004 local terms energy: -149.923603 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -44.893 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: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -537.686314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.686314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.686314 (E_RNA) where: Base-Base interactions energy: -381.276 where: short stacking energy: -145.489 Base-Backbone interact. energy: -0.003 local terms energy: -156.406989 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -517.661008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.661008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.661008 (E_RNA) where: Base-Base interactions energy: -368.445 where: short stacking energy: -142.850 Base-Backbone interact. energy: -0.016 local terms energy: -149.199883 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -493.053346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.053346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.053346 (E_RNA) where: Base-Base interactions energy: -362.906 where: short stacking energy: -135.295 Base-Backbone interact. energy: -0.639 local terms energy: -131.001775 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -497.400730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.400730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.400730 (E_RNA) where: Base-Base interactions energy: -355.066 where: short stacking energy: -133.174 Base-Backbone interact. energy: -0.017 local terms energy: -142.317784 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -41.698 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: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -473.392803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.392803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.392803 (E_RNA) where: Base-Base interactions energy: -342.311 where: short stacking energy: -129.675 Base-Backbone interact. energy: -0.279 local terms energy: -130.802498 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -138.711857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.711857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.711857 (E_RNA) where: Base-Base interactions energy: -49.164 where: short stacking energy: -49.094 Base-Backbone interact. energy: -0.420 local terms energy: -89.292957 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -6.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -555.734309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.734309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.734309 (E_RNA) where: Base-Base interactions energy: -393.304 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.002 local terms energy: -162.428136 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -555.091338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.091338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.091338 (E_RNA) where: Base-Base interactions energy: -391.421 where: short stacking energy: -155.842 Base-Backbone interact. energy: -0.006 local terms energy: -163.664717 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -541.914931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.914931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.914931 (E_RNA) where: Base-Base interactions energy: -382.432 where: short stacking energy: -145.441 Base-Backbone interact. energy: -0.014 local terms energy: -159.468824 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -543.748202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.748202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.748202 (E_RNA) where: Base-Base interactions energy: -389.532 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.001 local terms energy: -154.215193 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -48.525 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: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -539.873680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.873680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.873680 (E_RNA) where: Base-Base interactions energy: -389.315 where: short stacking energy: -157.745 Base-Backbone interact. energy: -0.003 local terms energy: -150.554841 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -48.622 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: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -514.932683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.932683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.932683 (E_RNA) where: Base-Base interactions energy: -361.234 where: short stacking energy: -137.072 Base-Backbone interact. energy: -0.006 local terms energy: -153.692541 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -508.290310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.290310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.290310 (E_RNA) where: Base-Base interactions energy: -362.609 where: short stacking energy: -140.932 Base-Backbone interact. energy: -0.186 local terms energy: -145.494676 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -505.513910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.513910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.513910 (E_RNA) where: Base-Base interactions energy: -360.755 where: short stacking energy: -139.884 Base-Backbone interact. energy: -0.002 local terms energy: -144.756564 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -42.684 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: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -485.653346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.653346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.653346 (E_RNA) where: Base-Base interactions energy: -336.033 where: short stacking energy: -130.068 Base-Backbone interact. energy: -0.025 local terms energy: -149.594964 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -128.155235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.155235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.155235 (E_RNA) where: Base-Base interactions energy: -42.265 where: short stacking energy: -35.264 Base-Backbone interact. energy: 0.664 local terms energy: -86.553445 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: 3.851 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: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -550.733874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.733874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.733874 (E_RNA) where: Base-Base interactions energy: -391.812 where: short stacking energy: -156.148 Base-Backbone interact. energy: -0.295 local terms energy: -158.626715 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -48.040 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: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -556.292487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.292487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.292487 (E_RNA) where: Base-Base interactions energy: -395.659 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.097 local terms energy: -160.536113 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -547.140657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.140657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.140657 (E_RNA) where: Base-Base interactions energy: -385.369 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.141 local terms energy: -161.631039 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -48.209 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: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -533.674314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.674314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.674314 (E_RNA) where: Base-Base interactions energy: -380.489 where: short stacking energy: -148.603 Base-Backbone interact. energy: -0.144 local terms energy: -153.040970 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -539.520552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.520552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.520552 (E_RNA) where: Base-Base interactions energy: -382.675 where: short stacking energy: -147.823 Base-Backbone interact. energy: -0.000 local terms energy: -156.845517 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -47.701 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: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -512.119410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.119410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.119410 (E_RNA) where: Base-Base interactions energy: -368.461 where: short stacking energy: -142.668 Base-Backbone interact. energy: -0.001 local terms energy: -143.726301 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -499.206067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.206067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.206067 (E_RNA) where: Base-Base interactions energy: -354.553 where: short stacking energy: -135.386 Base-Backbone interact. energy: -0.296 local terms energy: -144.356540 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -43.187 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: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -495.764260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.764260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.764260 (E_RNA) where: Base-Base interactions energy: -358.932 where: short stacking energy: -134.795 Base-Backbone interact. energy: -0.074 local terms energy: -136.758177 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -42.341 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: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -481.667490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.667490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.667490 (E_RNA) where: Base-Base interactions energy: -349.654 where: short stacking energy: -133.073 Base-Backbone interact. energy: -0.089 local terms energy: -131.925013 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -38.117 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: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -121.267814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.267814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.267814 (E_RNA) where: Base-Base interactions energy: -46.035 where: short stacking energy: -35.748 Base-Backbone interact. energy: -0.235 local terms energy: -75.264001 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -555.509034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.509034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.509034 (E_RNA) where: Base-Base interactions energy: -384.685 where: short stacking energy: -149.188 Base-Backbone interact. energy: -0.263 local terms energy: -170.560618 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -48.517 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: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -549.956539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.956539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.956539 (E_RNA) where: Base-Base interactions energy: -396.861 where: short stacking energy: -153.889 Base-Backbone interact. energy: -0.280 local terms energy: -152.814909 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -45.505 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: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -547.941807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.941807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.941807 (E_RNA) where: Base-Base interactions energy: -389.837 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.251 local terms energy: -157.853589 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -48.985 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: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -536.334855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.334855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.334855 (E_RNA) where: Base-Base interactions energy: -379.725 where: short stacking energy: -154.421 Base-Backbone interact. energy: -0.025 local terms energy: -156.584589 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -519.534837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.534837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.534837 (E_RNA) where: Base-Base interactions energy: -371.222 where: short stacking energy: -144.936 Base-Backbone interact. energy: 0.247 local terms energy: -148.560075 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -521.917860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.917860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.917860 (E_RNA) where: Base-Base interactions energy: -374.760 where: short stacking energy: -148.734 Base-Backbone interact. energy: -0.038 local terms energy: -147.119668 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -45.246 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: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -502.849088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.849088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.849088 (E_RNA) where: Base-Base interactions energy: -368.034 where: short stacking energy: -140.232 Base-Backbone interact. energy: -0.145 local terms energy: -134.669975 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -41.531 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: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -499.290186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.290186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.290186 (E_RNA) where: Base-Base interactions energy: -365.585 where: short stacking energy: -140.343 Base-Backbone interact. energy: -0.001 local terms energy: -133.703871 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -469.666638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.666638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.666638 (E_RNA) where: Base-Base interactions energy: -340.509 where: short stacking energy: -128.381 Base-Backbone interact. energy: -0.292 local terms energy: -128.865687 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -39.393 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: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -131.254909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.254909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.254909 (E_RNA) where: Base-Base interactions energy: -50.171 where: short stacking energy: -42.254 Base-Backbone interact. energy: -0.201 local terms energy: -80.882472 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: 2.414 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: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -554.874604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.874604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.874604 (E_RNA) where: Base-Base interactions energy: -394.896 where: short stacking energy: -153.605 Base-Backbone interact. energy: -0.001 local terms energy: -159.976982 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -49.872 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: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -550.393553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.393553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.393553 (E_RNA) where: Base-Base interactions energy: -392.516 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.003 local terms energy: -158.027672 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -543.266277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.266277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.266277 (E_RNA) where: Base-Base interactions energy: -383.049 where: short stacking energy: -153.450 Base-Backbone interact. energy: -0.001 local terms energy: -160.216931 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -46.986 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: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -539.591914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.591914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.591914 (E_RNA) where: Base-Base interactions energy: -383.045 where: short stacking energy: -145.546 Base-Backbone interact. energy: -0.003 local terms energy: -157.367945 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -528.594023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.594023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.594023 (E_RNA) where: Base-Base interactions energy: -381.932 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.135 local terms energy: -146.671930 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -529.567743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.567743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.567743 (E_RNA) where: Base-Base interactions energy: -371.092 where: short stacking energy: -146.198 Base-Backbone interact. energy: -0.368 local terms energy: -158.107304 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -510.177902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.177902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.177902 (E_RNA) where: Base-Base interactions energy: -363.234 where: short stacking energy: -142.370 Base-Backbone interact. energy: -0.629 local terms energy: -146.314283 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -494.104931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.104931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.104931 (E_RNA) where: Base-Base interactions energy: -358.146 where: short stacking energy: -137.132 Base-Backbone interact. energy: 1.160 local terms energy: -137.119550 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -485.216899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.216899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.216899 (E_RNA) where: Base-Base interactions energy: -351.467 where: short stacking energy: -134.427 Base-Backbone interact. energy: -0.001 local terms energy: -133.748924 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -44.944 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: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -116.596307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.596307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.596307 (E_RNA) where: Base-Base interactions energy: -50.277 where: short stacking energy: -27.247 Base-Backbone interact. energy: 1.665 local terms energy: -67.984580 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -5.407 tors. eta vs tors. theta energy: 3.374 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: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -569.579668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.579668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.579668 (E_RNA) where: Base-Base interactions energy: -398.438 where: short stacking energy: -156.510 Base-Backbone interact. energy: -0.001 local terms energy: -171.392163 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -546.416231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.416231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.416231 (E_RNA) where: Base-Base interactions energy: -391.240 where: short stacking energy: -154.833 Base-Backbone interact. energy: -0.009 local terms energy: -155.167505 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -530.411025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.411025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.411025 (E_RNA) where: Base-Base interactions energy: -385.838 where: short stacking energy: -152.911 Base-Backbone interact. energy: -0.003 local terms energy: -144.569214 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -45.585 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: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -545.552824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.552824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.552824 (E_RNA) where: Base-Base interactions energy: -385.680 where: short stacking energy: -155.914 Base-Backbone interact. energy: -0.018 local terms energy: -159.854170 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -46.687 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: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -530.946800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.946800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.946800 (E_RNA) where: Base-Base interactions energy: -380.586 where: short stacking energy: -148.962 Base-Backbone interact. energy: -0.073 local terms energy: -150.287612 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -527.480570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.480570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.480570 (E_RNA) where: Base-Base interactions energy: -371.744 where: short stacking energy: -146.710 Base-Backbone interact. energy: -0.005 local terms energy: -155.731261 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -507.722897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.722897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.722897 (E_RNA) where: Base-Base interactions energy: -357.333 where: short stacking energy: -134.308 Base-Backbone interact. energy: -0.738 local terms energy: -149.651446 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -43.062 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: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -507.544813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.544813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.544813 (E_RNA) where: Base-Base interactions energy: -366.105 where: short stacking energy: -141.330 Base-Backbone interact. energy: -0.011 local terms energy: -141.428724 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -482.864151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.864151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.864151 (E_RNA) where: Base-Base interactions energy: -351.459 where: short stacking energy: -135.587 Base-Backbone interact. energy: -0.062 local terms energy: -131.343834 where: bonds (distance) C4'-P energy: -10.892 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -46.543 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: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -118.411815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.411815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.411815 (E_RNA) where: Base-Base interactions energy: -45.704 where: short stacking energy: -36.101 Base-Backbone interact. energy: -0.326 local terms energy: -72.381877 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: 8.336 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: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -551.956015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.956015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.956015 (E_RNA) where: Base-Base interactions energy: -394.412 where: short stacking energy: -154.838 Base-Backbone interact. energy: -0.540 local terms energy: -157.543206 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -549.546195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.546195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.546195 (E_RNA) where: Base-Base interactions energy: -391.294 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.001 local terms energy: -158.251866 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -48.505 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: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -539.151285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.151285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.151285 (E_RNA) where: Base-Base interactions energy: -387.916 where: short stacking energy: -155.605 Base-Backbone interact. energy: -0.200 local terms energy: -151.574499 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -535.469578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.469578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.469578 (E_RNA) where: Base-Base interactions energy: -382.045 where: short stacking energy: -151.296 Base-Backbone interact. energy: -0.293 local terms energy: -153.131016 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -543.667763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.667763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.667763 (E_RNA) where: Base-Base interactions energy: -385.059 where: short stacking energy: -154.217 Base-Backbone interact. energy: -0.593 local terms energy: -158.015463 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -48.415 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: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -524.375733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.375733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.375733 (E_RNA) where: Base-Base interactions energy: -377.015 where: short stacking energy: -143.874 Base-Backbone interact. energy: -0.043 local terms energy: -147.317586 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -45.947 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: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -508.732648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.732648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.732648 (E_RNA) where: Base-Base interactions energy: -367.449 where: short stacking energy: -139.479 Base-Backbone interact. energy: -0.060 local terms energy: -141.224100 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -42.827 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: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -471.354878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.354878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.354878 (E_RNA) where: Base-Base interactions energy: -343.861 where: short stacking energy: -133.614 Base-Backbone interact. energy: 1.453 local terms energy: -128.947304 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -498.492370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.492370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.492370 (E_RNA) where: Base-Base interactions energy: -356.424 where: short stacking energy: -141.173 Base-Backbone interact. energy: -0.215 local terms energy: -141.853646 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -46.149 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: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -138.151159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.151159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.151159 (E_RNA) where: Base-Base interactions energy: -60.885 where: short stacking energy: -45.384 Base-Backbone interact. energy: -1.706 local terms energy: -76.600815 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -3.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -558.875388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.875388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.875388 (E_RNA) where: Base-Base interactions energy: -397.880 where: short stacking energy: -151.503 Base-Backbone interact. energy: -0.240 local terms energy: -160.755588 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -552.495605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.495605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.495605 (E_RNA) where: Base-Base interactions energy: -397.558 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.002 local terms energy: -155.060798 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -537.629841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.629841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.629841 (E_RNA) where: Base-Base interactions energy: -384.277 where: short stacking energy: -151.126 Base-Backbone interact. energy: -0.074 local terms energy: -153.279522 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -534.768483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.768483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.768483 (E_RNA) where: Base-Base interactions energy: -390.148 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.022 local terms energy: -144.608733 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -531.286529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.286529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.286529 (E_RNA) where: Base-Base interactions energy: -379.750 where: short stacking energy: -143.933 Base-Backbone interact. energy: -0.047 local terms energy: -151.489535 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -510.135760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.135760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.135760 (E_RNA) where: Base-Base interactions energy: -366.441 where: short stacking energy: -139.458 Base-Backbone interact. energy: -0.123 local terms energy: -143.655802 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -506.098409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.098409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.098409 (E_RNA) where: Base-Base interactions energy: -369.706 where: short stacking energy: -130.311 Base-Backbone interact. energy: -0.004 local terms energy: -136.389179 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -474.596547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.596547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.596547 (E_RNA) where: Base-Base interactions energy: -338.749 where: short stacking energy: -130.741 Base-Backbone interact. energy: 0.541 local terms energy: -136.388484 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -36.351 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: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -478.137649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.137649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.137649 (E_RNA) where: Base-Base interactions energy: -331.572 where: short stacking energy: -120.321 Base-Backbone interact. energy: -0.007 local terms energy: -146.559068 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -124.419479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.419479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.419479 (E_RNA) where: Base-Base interactions energy: -48.071 where: short stacking energy: -36.785 Base-Backbone interact. energy: 0.046 local terms energy: -76.447507 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -12.023 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -556.875024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.875024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.875024 (E_RNA) where: Base-Base interactions energy: -396.107 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.004 local terms energy: -160.764097 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -564.515706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.515706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.515706 (E_RNA) where: Base-Base interactions energy: -397.190 where: short stacking energy: -162.837 Base-Backbone interact. energy: -0.001 local terms energy: -167.499502 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -539.120981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.120981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.120981 (E_RNA) where: Base-Base interactions energy: -377.970 where: short stacking energy: -149.152 Base-Backbone interact. energy: -0.001 local terms energy: -164.635746 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.485 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -535.086303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.086303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.086303 (E_RNA) where: Base-Base interactions energy: -377.634 where: short stacking energy: -151.944 Base-Backbone interact. energy: -0.808 local terms energy: -156.644330 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -48.680 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: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -520.856123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.856123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.856123 (E_RNA) where: Base-Base interactions energy: -380.707 where: short stacking energy: -140.708 Base-Backbone interact. energy: -0.001 local terms energy: -141.311890 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -506.806950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.806950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.806950 (E_RNA) where: Base-Base interactions energy: -367.077 where: short stacking energy: -137.931 Base-Backbone interact. energy: -0.327 local terms energy: -141.519207 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -488.124413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.124413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.124413 (E_RNA) where: Base-Base interactions energy: -349.316 where: short stacking energy: -137.515 Base-Backbone interact. energy: -0.615 local terms energy: -138.193234 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -480.711393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.711393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.711393 (E_RNA) where: Base-Base interactions energy: -347.601 where: short stacking energy: -128.263 Base-Backbone interact. energy: -0.133 local terms energy: -132.977575 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -461.128456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.128456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.128456 (E_RNA) where: Base-Base interactions energy: -340.545 where: short stacking energy: -125.977 Base-Backbone interact. energy: -0.202 local terms energy: -120.381664 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -138.384701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.384701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.384701 (E_RNA) where: Base-Base interactions energy: -52.430 where: short stacking energy: -41.684 Base-Backbone interact. energy: -1.711 local terms energy: -84.242950 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -2.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -558.983270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.983270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.983270 (E_RNA) where: Base-Base interactions energy: -402.452 where: short stacking energy: -165.931 Base-Backbone interact. energy: -0.001 local terms energy: -157.009406 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -557.643674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.643674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.643674 (E_RNA) where: Base-Base interactions energy: -400.574 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.006 local terms energy: -157.064328 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -544.957726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.957726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.957726 (E_RNA) where: Base-Base interactions energy: -383.823 where: short stacking energy: -152.882 Base-Backbone interact. energy: -0.001 local terms energy: -161.133529 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -48.867 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: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -526.140337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.140337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.140337 (E_RNA) where: Base-Base interactions energy: -375.749 where: short stacking energy: -151.571 Base-Backbone interact. energy: -0.102 local terms energy: -150.289093 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -515.046408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.046408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.046408 (E_RNA) where: Base-Base interactions energy: -366.484 where: short stacking energy: -144.817 Base-Backbone interact. energy: -0.061 local terms energy: -152.670845 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.169 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -515.936005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.936005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.936005 (E_RNA) where: Base-Base interactions energy: -359.429 where: short stacking energy: -136.817 Base-Backbone interact. energy: -0.281 local terms energy: -156.358395 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -517.789227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.789227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.789227 (E_RNA) where: Base-Base interactions energy: -370.654 where: short stacking energy: -141.442 Base-Backbone interact. energy: -0.025 local terms energy: -147.411785 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -483.300073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.300073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.300073 (E_RNA) where: Base-Base interactions energy: -342.319 where: short stacking energy: -135.657 Base-Backbone interact. energy: -0.268 local terms energy: -140.712957 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -42.269 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: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -477.492489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.492489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.492489 (E_RNA) where: Base-Base interactions energy: -346.196 where: short stacking energy: -131.151 Base-Backbone interact. energy: -0.106 local terms energy: -131.190582 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -38.704 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: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -132.015914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.015914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.015914 (E_RNA) where: Base-Base interactions energy: -52.094 where: short stacking energy: -32.791 Base-Backbone interact. energy: 0.974 local terms energy: -81.300762 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: 3.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -559.405174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.405174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.405174 (E_RNA) where: Base-Base interactions energy: -394.432 where: short stacking energy: -157.106 Base-Backbone interact. energy: -0.003 local terms energy: -164.970208 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -47.956 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: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -542.419604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.419604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.419604 (E_RNA) where: Base-Base interactions energy: -385.679 where: short stacking energy: -144.343 Base-Backbone interact. energy: -1.080 local terms energy: -155.660041 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -47.044 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: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -544.526124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.526124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.526124 (E_RNA) where: Base-Base interactions energy: -389.344 where: short stacking energy: -151.834 Base-Backbone interact. energy: -0.002 local terms energy: -156.421138 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -519.818440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.818440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.818440 (E_RNA) where: Base-Base interactions energy: -377.916 where: short stacking energy: -142.285 Base-Backbone interact. energy: -0.184 local terms energy: -141.717900 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -45.458 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: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -519.678391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.678391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.678391 (E_RNA) where: Base-Base interactions energy: -375.140 where: short stacking energy: -146.133 Base-Backbone interact. energy: 1.337 local terms energy: -147.041920 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -524.108719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.108719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.108719 (E_RNA) where: Base-Base interactions energy: -371.184 where: short stacking energy: -143.009 Base-Backbone interact. energy: -0.001 local terms energy: -153.664672 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -500.647756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.647756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.647756 (E_RNA) where: Base-Base interactions energy: -352.120 where: short stacking energy: -133.125 Base-Backbone interact. energy: -0.502 local terms energy: -149.791717 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.766 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -500.506316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.506316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.506316 (E_RNA) where: Base-Base interactions energy: -358.370 where: short stacking energy: -133.284 Base-Backbone interact. energy: -0.031 local terms energy: -142.284544 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -481.840388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.840388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.840388 (E_RNA) where: Base-Base interactions energy: -349.374 where: short stacking energy: -134.162 Base-Backbone interact. energy: -0.001 local terms energy: -132.464769 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -116.814636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.814636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.814636 (E_RNA) where: Base-Base interactions energy: -55.907 where: short stacking energy: -38.971 Base-Backbone interact. energy: 2.489 local terms energy: -63.396758 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: 3.796 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: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -548.363389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.363389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.363389 (E_RNA) where: Base-Base interactions energy: -394.881 where: short stacking energy: -155.307 Base-Backbone interact. energy: -0.064 local terms energy: -153.418250 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -47.428 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: 472 Temperature: 0.950000 Total energy: -551.474226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.474226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.474226 (E_RNA) where: Base-Base interactions energy: -394.720 where: short stacking energy: -158.916 Base-Backbone interact. energy: -0.022 local terms energy: -156.834741 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -530.885795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.885795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.885795 (E_RNA) where: Base-Base interactions energy: -380.720 where: short stacking energy: -145.319 Base-Backbone interact. energy: -0.036 local terms energy: -150.129323 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -46.928 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: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -536.962829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.962829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.962829 (E_RNA) where: Base-Base interactions energy: -380.368 where: short stacking energy: -143.839 Base-Backbone interact. energy: -0.015 local terms energy: -156.579680 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -45.298 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: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -528.189361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.189361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.189361 (E_RNA) where: Base-Base interactions energy: -378.763 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.042 local terms energy: -149.444452 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -517.788695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.788695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.788695 (E_RNA) where: Base-Base interactions energy: -365.262 where: short stacking energy: -138.653 Base-Backbone interact. energy: -0.325 local terms energy: -152.457263 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -494.722460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.722460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.722460 (E_RNA) where: Base-Base interactions energy: -351.931 where: short stacking energy: -140.190 Base-Backbone interact. energy: -0.003 local terms energy: -142.788240 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -44.059 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: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -501.890101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.890101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.890101 (E_RNA) where: Base-Base interactions energy: -371.106 where: short stacking energy: -139.251 Base-Backbone interact. energy: -0.005 local terms energy: -132.099235 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -448.702801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.702801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.702801 (E_RNA) where: Base-Base interactions energy: -316.502 where: short stacking energy: -114.601 Base-Backbone interact. energy: 0.511 local terms energy: -132.711674 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -40.370 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: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -126.174429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.174429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.174429 (E_RNA) where: Base-Base interactions energy: -46.732 where: short stacking energy: -38.649 Base-Backbone interact. energy: -0.264 local terms energy: -79.179138 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -16.843 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: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -553.465923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.465923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.465923 (E_RNA) where: Base-Base interactions energy: -394.295 where: short stacking energy: -151.900 Base-Backbone interact. energy: -0.003 local terms energy: -159.167628 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -45.360 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: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -559.852238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.852238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.852238 (E_RNA) where: Base-Base interactions energy: -395.254 where: short stacking energy: -154.087 Base-Backbone interact. energy: -0.002 local terms energy: -164.751849 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -536.714336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.714336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.714336 (E_RNA) where: Base-Base interactions energy: -379.183 where: short stacking energy: -150.702 Base-Backbone interact. energy: -0.001 local terms energy: -157.531046 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -46.796 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: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -534.176204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.176204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.176204 (E_RNA) where: Base-Base interactions energy: -375.682 where: short stacking energy: -145.572 Base-Backbone interact. energy: -0.487 local terms energy: -158.006453 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -46.239 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: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -510.641421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.641421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.641421 (E_RNA) where: Base-Base interactions energy: -367.670 where: short stacking energy: -139.217 Base-Backbone interact. energy: -0.197 local terms energy: -142.774499 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -42.986 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: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -504.070310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.070310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.070310 (E_RNA) where: Base-Base interactions energy: -361.293 where: short stacking energy: -138.284 Base-Backbone interact. energy: -0.003 local terms energy: -144.605722 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -498.885655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.885655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.885655 (E_RNA) where: Base-Base interactions energy: -357.143 where: short stacking energy: -136.649 Base-Backbone interact. energy: 0.635 local terms energy: -142.377108 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -454.776566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.776566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.776566 (E_RNA) where: Base-Base interactions energy: -317.629 where: short stacking energy: -119.940 Base-Backbone interact. energy: -0.710 local terms energy: -136.437494 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -482.955305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.955305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.955305 (E_RNA) where: Base-Base interactions energy: -351.237 where: short stacking energy: -133.303 Base-Backbone interact. energy: -0.124 local terms energy: -131.594633 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -43.635 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: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -127.243612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.243612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.243612 (E_RNA) where: Base-Base interactions energy: -47.058 where: short stacking energy: -37.176 Base-Backbone interact. energy: -0.149 local terms energy: -80.247249 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: 0.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -557.928040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.928040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.928040 (E_RNA) where: Base-Base interactions energy: -396.326 where: short stacking energy: -157.844 Base-Backbone interact. energy: -0.001 local terms energy: -161.601002 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.266 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: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -546.713256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.713256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.713256 (E_RNA) where: Base-Base interactions energy: -389.208 where: short stacking energy: -151.005 Base-Backbone interact. energy: -0.000 local terms energy: -157.504782 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -547.075696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.075696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.075696 (E_RNA) where: Base-Base interactions energy: -379.826 where: short stacking energy: -156.422 Base-Backbone interact. energy: -0.022 local terms energy: -167.227288 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -535.856472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.856472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.856472 (E_RNA) where: Base-Base interactions energy: -376.125 where: short stacking energy: -148.611 Base-Backbone interact. energy: -0.157 local terms energy: -159.574937 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -47.617 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: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -533.147891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.147891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.147891 (E_RNA) where: Base-Base interactions energy: -382.864 where: short stacking energy: -146.128 Base-Backbone interact. energy: -0.010 local terms energy: -150.273792 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -46.742 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: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -519.015393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.015393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.015393 (E_RNA) where: Base-Base interactions energy: -374.692 where: short stacking energy: -149.206 Base-Backbone interact. energy: -0.018 local terms energy: -144.305212 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -45.112 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: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -499.109243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.109243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.109243 (E_RNA) where: Base-Base interactions energy: -359.200 where: short stacking energy: -134.674 Base-Backbone interact. energy: -0.155 local terms energy: -139.754545 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -44.827 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: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -478.544931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.544931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.544931 (E_RNA) where: Base-Base interactions energy: -346.524 where: short stacking energy: -127.179 Base-Backbone interact. energy: -0.048 local terms energy: -131.972200 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -39.529 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: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -481.000963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.000963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.000963 (E_RNA) where: Base-Base interactions energy: -355.299 where: short stacking energy: -140.805 Base-Backbone interact. energy: -0.027 local terms energy: -126.694447 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -135.241426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.241426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.241426 (E_RNA) where: Base-Base interactions energy: -60.112 where: short stacking energy: -46.561 Base-Backbone interact. energy: -0.119 local terms energy: -75.121873 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -5.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -554.243477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.243477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.243477 (E_RNA) where: Base-Base interactions energy: -398.633 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.003 local terms energy: -155.607343 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -51.834 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: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -542.390280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.390280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.390280 (E_RNA) where: Base-Base interactions energy: -376.155 where: short stacking energy: -146.318 Base-Backbone interact. energy: -0.011 local terms energy: -166.224668 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -541.437393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.437393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.437393 (E_RNA) where: Base-Base interactions energy: -381.207 where: short stacking energy: -148.548 Base-Backbone interact. energy: -0.270 local terms energy: -159.959621 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -47.266 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: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -532.590455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.590455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.590455 (E_RNA) where: Base-Base interactions energy: -384.582 where: short stacking energy: -149.506 Base-Backbone interact. energy: -0.005 local terms energy: -148.003147 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -527.810208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.810208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.810208 (E_RNA) where: Base-Base interactions energy: -370.220 where: short stacking energy: -147.349 Base-Backbone interact. energy: -0.208 local terms energy: -157.382736 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -47.492 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: 475 Temperature: 1.150000 Total energy: -508.720914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.720914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.720914 (E_RNA) where: Base-Base interactions energy: -360.939 where: short stacking energy: -144.046 Base-Backbone interact. energy: -0.042 local terms energy: -147.740600 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -41.492 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: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -512.201081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.201081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.201081 (E_RNA) where: Base-Base interactions energy: -364.820 where: short stacking energy: -140.217 Base-Backbone interact. energy: -0.177 local terms energy: -147.204471 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -44.630 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: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -503.687513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.687513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.687513 (E_RNA) where: Base-Base interactions energy: -369.721 where: short stacking energy: -146.793 Base-Backbone interact. energy: -0.012 local terms energy: -135.473608 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -464.698012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.698012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.698012 (E_RNA) where: Base-Base interactions energy: -360.481 where: short stacking energy: -131.887 Base-Backbone interact. energy: -0.004 local terms energy: -104.212859 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -39.621 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: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -137.713264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.713264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.713264 (E_RNA) where: Base-Base interactions energy: -66.535 where: short stacking energy: -26.694 Base-Backbone interact. energy: -0.744 local terms energy: -70.434434 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: 3.351 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: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -552.410167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.410167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.410167 (E_RNA) where: Base-Base interactions energy: -401.976 where: short stacking energy: -162.087 Base-Backbone interact. energy: -0.010 local terms energy: -153.008741 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.585 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -547.823926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.823926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.823926 (E_RNA) where: Base-Base interactions energy: -387.096 where: short stacking energy: -154.459 Base-Backbone interact. energy: -0.001 local terms energy: -160.726249 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -537.837808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.837808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.837808 (E_RNA) where: Base-Base interactions energy: -386.616 where: short stacking energy: -149.757 Base-Backbone interact. energy: -0.002 local terms energy: -151.220172 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -46.149 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: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -528.040697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.040697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.040697 (E_RNA) where: Base-Base interactions energy: -376.918 where: short stacking energy: -143.334 Base-Backbone interact. energy: -0.017 local terms energy: -151.105157 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -523.753713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.753713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.753713 (E_RNA) where: Base-Base interactions energy: -369.870 where: short stacking energy: -139.939 Base-Backbone interact. energy: -0.244 local terms energy: -153.640298 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -518.641715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.641715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.641715 (E_RNA) where: Base-Base interactions energy: -369.291 where: short stacking energy: -140.271 Base-Backbone interact. energy: -0.003 local terms energy: -149.347156 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -43.583 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: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -499.005034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.005034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.005034 (E_RNA) where: Base-Base interactions energy: -358.697 where: short stacking energy: -139.296 Base-Backbone interact. energy: 0.736 local terms energy: -141.849138 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -481.529719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.529719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.529719 (E_RNA) where: Base-Base interactions energy: -357.981 where: short stacking energy: -136.434 Base-Backbone interact. energy: -0.003 local terms energy: -123.545305 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -386.794435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.794435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.794435 (E_RNA) where: Base-Base interactions energy: -272.346 where: short stacking energy: -105.220 Base-Backbone interact. energy: -0.135 local terms energy: -114.313504 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -131.718335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.718335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.718335 (E_RNA) where: Base-Base interactions energy: -45.114 where: short stacking energy: -29.715 Base-Backbone interact. energy: -0.314 local terms energy: -86.290139 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: 1.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -551.836393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.836393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.836393 (E_RNA) where: Base-Base interactions energy: -398.789 where: short stacking energy: -155.294 Base-Backbone interact. energy: -0.735 local terms energy: -152.312353 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -550.874774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.874774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.874774 (E_RNA) where: Base-Base interactions energy: -394.146 where: short stacking energy: -157.966 Base-Backbone interact. energy: -0.002 local terms energy: -156.727283 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -47.288 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: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -540.748953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.748953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.748953 (E_RNA) where: Base-Base interactions energy: -388.025 where: short stacking energy: -149.189 Base-Backbone interact. energy: -0.048 local terms energy: -152.675682 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -539.135540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.135540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.135540 (E_RNA) where: Base-Base interactions energy: -377.888 where: short stacking energy: -149.449 Base-Backbone interact. energy: -0.009 local terms energy: -161.238131 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -524.248654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.248654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.248654 (E_RNA) where: Base-Base interactions energy: -383.867 where: short stacking energy: -149.585 Base-Backbone interact. energy: 1.070 local terms energy: -141.451661 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -46.926 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: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -523.113221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.113221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.113221 (E_RNA) where: Base-Base interactions energy: -370.412 where: short stacking energy: -146.954 Base-Backbone interact. energy: -0.026 local terms energy: -152.675584 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -44.542 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: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -512.841541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.841541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.841541 (E_RNA) where: Base-Base interactions energy: -370.966 where: short stacking energy: -142.663 Base-Backbone interact. energy: -0.096 local terms energy: -142.031486 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -489.854548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.854548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.854548 (E_RNA) where: Base-Base interactions energy: -351.809 where: short stacking energy: -129.159 Base-Backbone interact. energy: -0.244 local terms energy: -137.800570 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -393.078052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.078052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.078052 (E_RNA) where: Base-Base interactions energy: -284.481 where: short stacking energy: -108.505 Base-Backbone interact. energy: -0.038 local terms energy: -108.558743 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -26.146 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: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -138.551264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.551264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.551264 (E_RNA) where: Base-Base interactions energy: -62.069 where: short stacking energy: -36.642 Base-Backbone interact. energy: 3.419 local terms energy: -79.901472 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -11.603 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: 1.707 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: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -552.551100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.551100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.551100 (E_RNA) where: Base-Base interactions energy: -387.930 where: short stacking energy: -155.454 Base-Backbone interact. energy: -0.130 local terms energy: -164.490797 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -550.820058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.820058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.820058 (E_RNA) where: Base-Base interactions energy: -393.818 where: short stacking energy: -150.717 Base-Backbone interact. energy: -0.143 local terms energy: -156.859186 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -542.274986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.274986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.274986 (E_RNA) where: Base-Base interactions energy: -381.118 where: short stacking energy: -149.864 Base-Backbone interact. energy: -0.081 local terms energy: -161.075573 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -48.261 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: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -529.113825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.113825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.113825 (E_RNA) where: Base-Base interactions energy: -373.552 where: short stacking energy: -151.800 Base-Backbone interact. energy: -0.296 local terms energy: -155.265108 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -527.148252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.148252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.148252 (E_RNA) where: Base-Base interactions energy: -381.673 where: short stacking energy: -145.001 Base-Backbone interact. energy: -0.124 local terms energy: -145.466018 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -516.575494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.575494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.575494 (E_RNA) where: Base-Base interactions energy: -371.675 where: short stacking energy: -142.939 Base-Backbone interact. energy: -0.019 local terms energy: -144.880999 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -47.724 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: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -505.154843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.154843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.154843 (E_RNA) where: Base-Base interactions energy: -366.673 where: short stacking energy: -138.323 Base-Backbone interact. energy: -0.360 local terms energy: -138.122617 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -42.211 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: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -494.557236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.557236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.557236 (E_RNA) where: Base-Base interactions energy: -351.666 where: short stacking energy: -137.299 Base-Backbone interact. energy: -0.018 local terms energy: -142.873540 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -42.738 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: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -418.973073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.973073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.973073 (E_RNA) where: Base-Base interactions energy: -306.123 where: short stacking energy: -126.482 Base-Backbone interact. energy: 0.137 local terms energy: -116.624810 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.638 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -136.056612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.056612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.056612 (E_RNA) where: Base-Base interactions energy: -67.356 where: short stacking energy: -44.722 Base-Backbone interact. energy: 0.537 local terms energy: -69.236806 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: 5.271 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: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -554.018541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.018541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.018541 (E_RNA) where: Base-Base interactions energy: -392.550 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.005 local terms energy: -161.543150 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -549.442691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.442691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.442691 (E_RNA) where: Base-Base interactions energy: -388.249 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.004 local terms energy: -161.189558 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -552.298658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.298658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.298658 (E_RNA) where: Base-Base interactions energy: -397.026 where: short stacking energy: -156.704 Base-Backbone interact. energy: -0.006 local terms energy: -155.266837 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -539.650039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.650039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.650039 (E_RNA) where: Base-Base interactions energy: -384.525 where: short stacking energy: -158.189 Base-Backbone interact. energy: -0.003 local terms energy: -155.122570 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -525.717322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.717322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.717322 (E_RNA) where: Base-Base interactions energy: -380.884 where: short stacking energy: -146.628 Base-Backbone interact. energy: -0.002 local terms energy: -144.830979 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -46.332 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: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -523.335769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.335769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.335769 (E_RNA) where: Base-Base interactions energy: -378.968 where: short stacking energy: -147.461 Base-Backbone interact. energy: -0.015 local terms energy: -144.352826 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -47.303 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: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -518.804548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.804548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.804548 (E_RNA) where: Base-Base interactions energy: -373.545 where: short stacking energy: -143.631 Base-Backbone interact. energy: -0.416 local terms energy: -144.843540 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -482.931508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.931508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.931508 (E_RNA) where: Base-Base interactions energy: -352.368 where: short stacking energy: -133.907 Base-Backbone interact. energy: -0.381 local terms energy: -131.857642 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -424.158241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.158241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.158241 (E_RNA) where: Base-Base interactions energy: -306.536 where: short stacking energy: -122.396 Base-Backbone interact. energy: 0.728 local terms energy: -118.618161 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -141.073966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.073966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.073966 (E_RNA) where: Base-Base interactions energy: -47.538 where: short stacking energy: -45.488 Base-Backbone interact. energy: -0.493 local terms energy: -93.043016 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -2.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -558.878755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.878755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.878755 (E_RNA) where: Base-Base interactions energy: -394.166 where: short stacking energy: -153.498 Base-Backbone interact. energy: -0.001 local terms energy: -164.712141 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -546.886701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.886701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.886701 (E_RNA) where: Base-Base interactions energy: -388.630 where: short stacking energy: -147.118 Base-Backbone interact. energy: -0.048 local terms energy: -158.564058 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -542.786749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.786749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.786749 (E_RNA) where: Base-Base interactions energy: -387.579 where: short stacking energy: -153.431 Base-Backbone interact. energy: -0.006 local terms energy: -155.202263 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -529.065278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.065278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.065278 (E_RNA) where: Base-Base interactions energy: -376.789 where: short stacking energy: -147.908 Base-Backbone interact. energy: -0.092 local terms energy: -152.183883 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -44.680 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: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -518.832036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.832036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.832036 (E_RNA) where: Base-Base interactions energy: -368.633 where: short stacking energy: -145.193 Base-Backbone interact. energy: -0.001 local terms energy: -150.197804 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -41.957 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: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -516.662304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.662304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.662304 (E_RNA) where: Base-Base interactions energy: -379.076 where: short stacking energy: -148.169 Base-Backbone interact. energy: -0.027 local terms energy: -137.559787 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -515.666614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.666614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.666614 (E_RNA) where: Base-Base interactions energy: -368.611 where: short stacking energy: -149.307 Base-Backbone interact. energy: -0.576 local terms energy: -146.479282 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -458.686123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.686123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.686123 (E_RNA) where: Base-Base interactions energy: -338.198 where: short stacking energy: -132.953 Base-Backbone interact. energy: -0.499 local terms energy: -119.989688 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -404.929498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.929498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.929498 (E_RNA) where: Base-Base interactions energy: -290.984 where: short stacking energy: -103.725 Base-Backbone interact. energy: 0.024 local terms energy: -113.969150 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -28.844 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: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -117.385772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.385772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.385772 (E_RNA) where: Base-Base interactions energy: -36.545 where: short stacking energy: -29.801 Base-Backbone interact. energy: -0.341 local terms energy: -81.840846 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: 2.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -558.861061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.861061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.861061 (E_RNA) where: Base-Base interactions energy: -393.333 where: short stacking energy: -154.745 Base-Backbone interact. energy: -0.000 local terms energy: -165.527796 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -49.803 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: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -549.529087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.529087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.529087 (E_RNA) where: Base-Base interactions energy: -389.513 where: short stacking energy: -150.578 Base-Backbone interact. energy: -0.006 local terms energy: -160.010250 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -47.516 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: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -524.345297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.345297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.345297 (E_RNA) where: Base-Base interactions energy: -368.694 where: short stacking energy: -143.349 Base-Backbone interact. energy: -0.057 local terms energy: -155.929520 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -525.939119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.939119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.939119 (E_RNA) where: Base-Base interactions energy: -371.491 where: short stacking energy: -149.553 Base-Backbone interact. energy: -0.124 local terms energy: -154.323913 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -520.375400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.375400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.375400 (E_RNA) where: Base-Base interactions energy: -367.041 where: short stacking energy: -142.053 Base-Backbone interact. energy: -0.010 local terms energy: -153.324386 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -45.542 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: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -518.513535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.513535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.513535 (E_RNA) where: Base-Base interactions energy: -366.221 where: short stacking energy: -142.215 Base-Backbone interact. energy: 0.127 local terms energy: -152.420006 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -47.562 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: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -506.418607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.418607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.418607 (E_RNA) where: Base-Base interactions energy: -356.265 where: short stacking energy: -137.030 Base-Backbone interact. energy: -0.004 local terms energy: -150.150345 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -43.210 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: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -457.582222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.582222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.582222 (E_RNA) where: Base-Base interactions energy: -318.157 where: short stacking energy: -120.015 Base-Backbone interact. energy: -0.068 local terms energy: -139.357211 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -37.503 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: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -417.378870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.378870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.378870 (E_RNA) where: Base-Base interactions energy: -302.130 where: short stacking energy: -115.771 Base-Backbone interact. energy: -0.364 local terms energy: -114.885678 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -29.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -123.495631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.495631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.495631 (E_RNA) where: Base-Base interactions energy: -43.020 where: short stacking energy: -24.127 Base-Backbone interact. energy: -0.296 local terms energy: -80.180187 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: 8.458 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: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -568.682520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.682520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.682520 (E_RNA) where: Base-Base interactions energy: -397.824 where: short stacking energy: -159.003 Base-Backbone interact. energy: -0.624 local terms energy: -170.235275 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -52.437 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: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -549.283457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.283457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.283457 (E_RNA) where: Base-Base interactions energy: -393.398 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.000 local terms energy: -155.884631 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -45.474 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: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -546.778377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.778377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.778377 (E_RNA) where: Base-Base interactions energy: -389.996 where: short stacking energy: -153.351 Base-Backbone interact. energy: -0.124 local terms energy: -159.770215 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -521.900785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.900785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.900785 (E_RNA) where: Base-Base interactions energy: -375.759 where: short stacking energy: -147.399 Base-Backbone interact. energy: 0.087 local terms energy: -146.228985 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -44.002 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: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -526.366993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.366993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.366993 (E_RNA) where: Base-Base interactions energy: -374.618 where: short stacking energy: -146.525 Base-Backbone interact. energy: -0.310 local terms energy: -151.438863 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -45.396 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: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -521.868783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.868783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.868783 (E_RNA) where: Base-Base interactions energy: -376.512 where: short stacking energy: -140.938 Base-Backbone interact. energy: -0.010 local terms energy: -145.347304 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -42.791 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: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -462.259163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.259163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.259163 (E_RNA) where: Base-Base interactions energy: -343.633 where: short stacking energy: -133.275 Base-Backbone interact. energy: -0.062 local terms energy: -118.564985 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -483.779519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.779519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.779519 (E_RNA) where: Base-Base interactions energy: -345.362 where: short stacking energy: -128.260 Base-Backbone interact. energy: -0.023 local terms energy: -138.393648 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -38.416 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: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -435.892382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.892382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.892382 (E_RNA) where: Base-Base interactions energy: -317.207 where: short stacking energy: -117.473 Base-Backbone interact. energy: -0.071 local terms energy: -118.731322 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -7.916 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -124.712519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.712519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.712519 (E_RNA) where: Base-Base interactions energy: -33.911 where: short stacking energy: -30.139 Base-Backbone interact. energy: -0.297 local terms energy: -90.504454 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: 0.237 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: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -558.467203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.467203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.467203 (E_RNA) where: Base-Base interactions energy: -390.188 where: short stacking energy: -154.000 Base-Backbone interact. energy: 0.692 local terms energy: -168.971385 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -50.717 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: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -550.672760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.672760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.672760 (E_RNA) where: Base-Base interactions energy: -387.143 where: short stacking energy: -144.367 Base-Backbone interact. energy: -0.080 local terms energy: -165.895224 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.445 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -539.037681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.037681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.037681 (E_RNA) where: Base-Base interactions energy: -383.376 where: short stacking energy: -149.989 Base-Backbone interact. energy: -0.138 local terms energy: -155.522991 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -46.304 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: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -532.097327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.097327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.097327 (E_RNA) where: Base-Base interactions energy: -381.079 where: short stacking energy: -146.184 Base-Backbone interact. energy: 0.098 local terms energy: -151.503971 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -519.495114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.495114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.495114 (E_RNA) where: Base-Base interactions energy: -377.973 where: short stacking energy: -144.241 Base-Backbone interact. energy: -0.008 local terms energy: -141.514021 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -512.502324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.502324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.502324 (E_RNA) where: Base-Base interactions energy: -360.363 where: short stacking energy: -141.256 Base-Backbone interact. energy: -0.056 local terms energy: -152.083158 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -46.324 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: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -488.725047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.725047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.725047 (E_RNA) where: Base-Base interactions energy: -344.945 where: short stacking energy: -139.236 Base-Backbone interact. energy: -0.043 local terms energy: -143.737203 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -492.300494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.300494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.300494 (E_RNA) where: Base-Base interactions energy: -357.468 where: short stacking energy: -140.671 Base-Backbone interact. energy: 0.065 local terms energy: -136.528536 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -433.844257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.844257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.844257 (E_RNA) where: Base-Base interactions energy: -294.270 where: short stacking energy: -113.281 Base-Backbone interact. energy: -0.244 local terms energy: -139.330006 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -131.089389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.089389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.089389 (E_RNA) where: Base-Base interactions energy: -48.874 where: short stacking energy: -38.335 Base-Backbone interact. energy: -1.308 local terms energy: -81.031193 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -0.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -557.095060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.095060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.095060 (E_RNA) where: Base-Base interactions energy: -391.175 where: short stacking energy: -151.107 Base-Backbone interact. energy: -0.001 local terms energy: -165.919318 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -552.530706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.530706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.530706 (E_RNA) where: Base-Base interactions energy: -392.445 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.003 local terms energy: -160.082449 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -51.312 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: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -548.685057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.685057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.685057 (E_RNA) where: Base-Base interactions energy: -390.649 where: short stacking energy: -153.367 Base-Backbone interact. energy: -0.000 local terms energy: -158.105492 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -45.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -530.980435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.980435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.980435 (E_RNA) where: Base-Base interactions energy: -387.061 where: short stacking energy: -150.228 Base-Backbone interact. energy: -0.001 local terms energy: -145.684212 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.766 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -518.703962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.703962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.703962 (E_RNA) where: Base-Base interactions energy: -365.502 where: short stacking energy: -144.047 Base-Backbone interact. energy: -0.017 local terms energy: -153.185012 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -47.529 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: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -533.344721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.344721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.344721 (E_RNA) where: Base-Base interactions energy: -380.031 where: short stacking energy: -150.262 Base-Backbone interact. energy: -0.225 local terms energy: -153.434882 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -492.031812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.031812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.031812 (E_RNA) where: Base-Base interactions energy: -357.102 where: short stacking energy: -137.579 Base-Backbone interact. energy: 0.824 local terms energy: -136.308640 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -504.067895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.067895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.067895 (E_RNA) where: Base-Base interactions energy: -363.603 where: short stacking energy: -139.291 Base-Backbone interact. energy: -0.073 local terms energy: -140.391963 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -42.426 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: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -438.224100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.224100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.224100 (E_RNA) where: Base-Base interactions energy: -307.132 where: short stacking energy: -120.253 Base-Backbone interact. energy: -0.425 local terms energy: -130.667365 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -130.348080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.348080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.348080 (E_RNA) where: Base-Base interactions energy: -47.804 where: short stacking energy: -39.941 Base-Backbone interact. energy: -0.158 local terms energy: -82.386318 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: 2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -554.268037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.268037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.268037 (E_RNA) where: Base-Base interactions energy: -397.474 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.007 local terms energy: -156.786493 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -52.078 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: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -547.088062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.088062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.088062 (E_RNA) where: Base-Base interactions energy: -395.764 where: short stacking energy: -160.181 Base-Backbone interact. energy: -0.244 local terms energy: -151.080797 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -549.068012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.068012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.068012 (E_RNA) where: Base-Base interactions energy: -387.120 where: short stacking energy: -150.852 Base-Backbone interact. energy: -0.001 local terms energy: -161.947587 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -530.116983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.116983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.116983 (E_RNA) where: Base-Base interactions energy: -379.672 where: short stacking energy: -153.216 Base-Backbone interact. energy: -0.058 local terms energy: -150.973070 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -519.075155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.075155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.075155 (E_RNA) where: Base-Base interactions energy: -375.300 where: short stacking energy: -150.834 Base-Backbone interact. energy: -0.454 local terms energy: -143.321283 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -47.268 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: 485 Temperature: 1.150000 Total energy: -511.104827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.104827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.104827 (E_RNA) where: Base-Base interactions energy: -371.001 where: short stacking energy: -142.185 Base-Backbone interact. energy: -0.003 local terms energy: -140.271660 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -489.557366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.557366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.557366 (E_RNA) where: Base-Base interactions energy: -347.830 where: short stacking energy: -131.697 Base-Backbone interact. energy: -0.206 local terms energy: -142.186518 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -44.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -499.649162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.649162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.649162 (E_RNA) where: Base-Base interactions energy: -347.696 where: short stacking energy: -132.664 Base-Backbone interact. energy: -0.020 local terms energy: -152.447796 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -401.367042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.367042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.367042 (E_RNA) where: Base-Base interactions energy: -282.256 where: short stacking energy: -119.407 Base-Backbone interact. energy: 0.122 local terms energy: -120.319599 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -167.068328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.068328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.068328 (E_RNA) where: Base-Base interactions energy: -74.946 where: short stacking energy: -36.317 Base-Backbone interact. energy: -0.550 local terms energy: -91.572589 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: 0.879 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: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -549.365810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.365810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.365810 (E_RNA) where: Base-Base interactions energy: -391.340 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.008 local terms energy: -159.815852 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -542.891236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.891236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.891236 (E_RNA) where: Base-Base interactions energy: -389.588 where: short stacking energy: -152.744 Base-Backbone interact. energy: -0.035 local terms energy: -153.635735 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -540.126575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.126575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.126575 (E_RNA) where: Base-Base interactions energy: -386.459 where: short stacking energy: -145.879 Base-Backbone interact. energy: -0.003 local terms energy: -153.664340 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -45.085 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: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -545.236998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.236998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.236998 (E_RNA) where: Base-Base interactions energy: -383.420 where: short stacking energy: -154.188 Base-Backbone interact. energy: -0.001 local terms energy: -161.816026 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -49.229 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: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -529.123486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.123486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.123486 (E_RNA) where: Base-Base interactions energy: -380.495 where: short stacking energy: -147.003 Base-Backbone interact. energy: -0.257 local terms energy: -148.741520 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -528.042135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.042135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.042135 (E_RNA) where: Base-Base interactions energy: -373.738 where: short stacking energy: -147.775 Base-Backbone interact. energy: -0.012 local terms energy: -154.292383 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -48.703 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: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -509.414887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.414887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.414887 (E_RNA) where: Base-Base interactions energy: -378.600 where: short stacking energy: -148.837 Base-Backbone interact. energy: -0.006 local terms energy: -130.808593 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -44.398 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: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -488.778594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.778594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.778594 (E_RNA) where: Base-Base interactions energy: -360.167 where: short stacking energy: -135.148 Base-Backbone interact. energy: -0.009 local terms energy: -129.036377 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -411.282818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.282818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.282818 (E_RNA) where: Base-Base interactions energy: -281.146 where: short stacking energy: -104.085 Base-Backbone interact. energy: -1.741 local terms energy: -128.395651 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -28.699 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: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -184.244736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.244736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.244736 (E_RNA) where: Base-Base interactions energy: -85.314 where: short stacking energy: -35.220 Base-Backbone interact. energy: -0.251 local terms energy: -98.679669 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -3.044 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: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -550.654511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.654511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.654511 (E_RNA) where: Base-Base interactions energy: -391.117 where: short stacking energy: -148.763 Base-Backbone interact. energy: -0.257 local terms energy: -159.570929 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -544.514263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.514263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.514263 (E_RNA) where: Base-Base interactions energy: -396.213 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.000 local terms energy: -148.300437 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -50.291 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: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -538.956623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.956623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.956623 (E_RNA) where: Base-Base interactions energy: -387.711 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.057 local terms energy: -151.562075 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -537.822719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.822719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.822719 (E_RNA) where: Base-Base interactions energy: -384.229 where: short stacking energy: -143.738 Base-Backbone interact. energy: -0.095 local terms energy: -153.499634 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -530.937251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.937251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.937251 (E_RNA) where: Base-Base interactions energy: -377.078 where: short stacking energy: -143.556 Base-Backbone interact. energy: -0.001 local terms energy: -153.858230 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -48.844 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: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -510.059684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.059684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.059684 (E_RNA) where: Base-Base interactions energy: -369.437 where: short stacking energy: -137.189 Base-Backbone interact. energy: -0.007 local terms energy: -140.615918 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -45.604 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: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -497.271827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.271827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.271827 (E_RNA) where: Base-Base interactions energy: -352.908 where: short stacking energy: -132.627 Base-Backbone interact. energy: -0.245 local terms energy: -144.355366 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -485.584606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.584606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.584606 (E_RNA) where: Base-Base interactions energy: -363.308 where: short stacking energy: -141.343 Base-Backbone interact. energy: -0.053 local terms energy: -122.223491 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -44.688 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: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -433.292850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.292850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.292850 (E_RNA) where: Base-Base interactions energy: -295.210 where: short stacking energy: -104.591 Base-Backbone interact. energy: -1.652 local terms energy: -136.526199 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -121.376188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.376188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.376188 (E_RNA) where: Base-Base interactions energy: -50.544 where: short stacking energy: -33.022 Base-Backbone interact. energy: -0.306 local terms energy: -70.619449 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: 6.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -571.833968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.833968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.833968 (E_RNA) where: Base-Base interactions energy: -403.864 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.001 local terms energy: -167.968696 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -50.694 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: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -559.683337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.683337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.683337 (E_RNA) where: Base-Base interactions energy: -395.721 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.123 local terms energy: -164.818347 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -537.517923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.517923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.517923 (E_RNA) where: Base-Base interactions energy: -381.604 where: short stacking energy: -152.305 Base-Backbone interact. energy: -0.245 local terms energy: -156.435282 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -530.493480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.493480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.493480 (E_RNA) where: Base-Base interactions energy: -374.319 where: short stacking energy: -144.831 Base-Backbone interact. energy: -0.054 local terms energy: -156.119613 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -46.926 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: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -529.638990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.638990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.638990 (E_RNA) where: Base-Base interactions energy: -377.630 where: short stacking energy: -152.040 Base-Backbone interact. energy: -0.158 local terms energy: -151.851304 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -46.910 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: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -503.730481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.730481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.730481 (E_RNA) where: Base-Base interactions energy: -362.800 where: short stacking energy: -140.966 Base-Backbone interact. energy: -0.000 local terms energy: -140.970271 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -473.948454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.948454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.948454 (E_RNA) where: Base-Base interactions energy: -333.899 where: short stacking energy: -125.664 Base-Backbone interact. energy: 0.344 local terms energy: -140.393121 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -40.613 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: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -506.301136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.301136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.301136 (E_RNA) where: Base-Base interactions energy: -369.956 where: short stacking energy: -144.121 Base-Backbone interact. energy: -0.003 local terms energy: -136.342873 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -41.803 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: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -407.871096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.871096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.871096 (E_RNA) where: Base-Base interactions energy: -304.003 where: short stacking energy: -110.512 Base-Backbone interact. energy: -0.079 local terms energy: -103.789434 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -24.839 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: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -114.514378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.514378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.514378 (E_RNA) where: Base-Base interactions energy: -20.234 where: short stacking energy: -14.614 Base-Backbone interact. energy: -0.500 local terms energy: -93.780979 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: 0.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -552.972592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.972592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.972592 (E_RNA) where: Base-Base interactions energy: -396.812 where: short stacking energy: -153.713 Base-Backbone interact. energy: -0.036 local terms energy: -156.124287 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -46.127 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: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -550.610905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.610905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.610905 (E_RNA) where: Base-Base interactions energy: -389.756 where: short stacking energy: -149.807 Base-Backbone interact. energy: 0.002 local terms energy: -160.857632 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -45.307 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: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -544.014799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.014799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.014799 (E_RNA) where: Base-Base interactions energy: -383.927 where: short stacking energy: -156.476 Base-Backbone interact. energy: -0.000 local terms energy: -160.087768 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -524.956540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.956540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.956540 (E_RNA) where: Base-Base interactions energy: -369.983 where: short stacking energy: -145.919 Base-Backbone interact. energy: -0.020 local terms energy: -154.954017 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -46.425 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: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -529.976344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.976344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.976344 (E_RNA) where: Base-Base interactions energy: -379.874 where: short stacking energy: -149.921 Base-Backbone interact. energy: -0.043 local terms energy: -150.059027 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -482.796546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.796546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.796546 (E_RNA) where: Base-Base interactions energy: -338.694 where: short stacking energy: -132.241 Base-Backbone interact. energy: -0.191 local terms energy: -144.083019 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -497.188050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.188050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.188050 (E_RNA) where: Base-Base interactions energy: -357.622 where: short stacking energy: -142.948 Base-Backbone interact. energy: -0.127 local terms energy: -139.438610 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -469.813849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.813849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.813849 (E_RNA) where: Base-Base interactions energy: -342.648 where: short stacking energy: -133.336 Base-Backbone interact. energy: -0.010 local terms energy: -127.155478 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -39.585 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: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -392.927726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.927726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.927726 (E_RNA) where: Base-Base interactions energy: -277.983 where: short stacking energy: -108.006 Base-Backbone interact. energy: 0.153 local terms energy: -115.098087 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -16.651 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: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -128.075380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.075380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.075380 (E_RNA) where: Base-Base interactions energy: -59.402 where: short stacking energy: -41.801 Base-Backbone interact. energy: -0.248 local terms energy: -68.424770 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -8.399 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -2.020 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: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -562.688383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.688383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.688383 (E_RNA) where: Base-Base interactions energy: -402.172 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.048 local terms energy: -160.468272 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -549.956656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.956656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.956656 (E_RNA) where: Base-Base interactions energy: -392.138 where: short stacking energy: -155.708 Base-Backbone interact. energy: -0.001 local terms energy: -157.816906 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -48.259 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: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -542.688713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.688713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.688713 (E_RNA) where: Base-Base interactions energy: -384.401 where: short stacking energy: -143.970 Base-Backbone interact. energy: -0.037 local terms energy: -158.251064 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -43.069 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: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -535.597479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.597479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.597479 (E_RNA) where: Base-Base interactions energy: -374.760 where: short stacking energy: -142.094 Base-Backbone interact. energy: 0.412 local terms energy: -161.250039 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -48.209 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: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -521.254568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.254568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.254568 (E_RNA) where: Base-Base interactions energy: -372.311 where: short stacking energy: -139.400 Base-Backbone interact. energy: -0.835 local terms energy: -151.702133 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.594 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -505.273682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.273682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.273682 (E_RNA) where: Base-Base interactions energy: -362.067 where: short stacking energy: -144.305 Base-Backbone interact. energy: -0.227 local terms energy: -142.979341 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -44.329 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: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -490.530498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.530498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.530498 (E_RNA) where: Base-Base interactions energy: -362.274 where: short stacking energy: -141.487 Base-Backbone interact. energy: -0.072 local terms energy: -128.184151 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -42.446 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: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -511.758597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.758597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.758597 (E_RNA) where: Base-Base interactions energy: -366.420 where: short stacking energy: -140.513 Base-Backbone interact. energy: -0.111 local terms energy: -145.328929 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -409.418635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.418635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.418635 (E_RNA) where: Base-Base interactions energy: -288.790 where: short stacking energy: -110.620 Base-Backbone interact. energy: 0.178 local terms energy: -120.805721 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -21.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -136.502707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.502707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.502707 (E_RNA) where: Base-Base interactions energy: -56.417 where: short stacking energy: -33.665 Base-Backbone interact. energy: 0.228 local terms energy: -80.314028 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: 4.325 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: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -555.024229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.024229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.024229 (E_RNA) where: Base-Base interactions energy: -398.968 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.001 local terms energy: -156.055029 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -539.422183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.422183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.422183 (E_RNA) where: Base-Base interactions energy: -382.428 where: short stacking energy: -146.512 Base-Backbone interact. energy: -0.057 local terms energy: -157.494408 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -543.547439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.547439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.547439 (E_RNA) where: Base-Base interactions energy: -385.430 where: short stacking energy: -150.641 Base-Backbone interact. energy: -0.012 local terms energy: -158.104971 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -50.040 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: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -525.386528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.386528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.386528 (E_RNA) where: Base-Base interactions energy: -374.493 where: short stacking energy: -140.519 Base-Backbone interact. energy: -0.210 local terms energy: -150.786127 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -539.858533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.858533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.858533 (E_RNA) where: Base-Base interactions energy: -386.281 where: short stacking energy: -151.427 Base-Backbone interact. energy: -0.011 local terms energy: -153.566615 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -520.365004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.365004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.365004 (E_RNA) where: Base-Base interactions energy: -372.787 where: short stacking energy: -139.470 Base-Backbone interact. energy: -0.519 local terms energy: -147.059053 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -43.465 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: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -512.248758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.248758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.248758 (E_RNA) where: Base-Base interactions energy: -368.074 where: short stacking energy: -143.887 Base-Backbone interact. energy: -0.059 local terms energy: -144.116236 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -499.197500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.197500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.197500 (E_RNA) where: Base-Base interactions energy: -366.978 where: short stacking energy: -140.763 Base-Backbone interact. energy: -0.008 local terms energy: -132.587571 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -397.110218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.110218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.110218 (E_RNA) where: Base-Base interactions energy: -269.227 where: short stacking energy: -107.897 Base-Backbone interact. energy: -0.264 local terms energy: -127.619157 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -131.424738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.424738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.424738 (E_RNA) where: Base-Base interactions energy: -47.524 where: short stacking energy: -45.656 Base-Backbone interact. energy: -0.548 local terms energy: -84.162052 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: 3.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -562.475828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.475828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.475828 (E_RNA) where: Base-Base interactions energy: -401.330 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.579 local terms energy: -160.566831 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -48.921 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: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -546.110339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.110339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.110339 (E_RNA) where: Base-Base interactions energy: -383.125 where: short stacking energy: -152.108 Base-Backbone interact. energy: -0.195 local terms energy: -162.790124 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -543.145611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.145611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.145611 (E_RNA) where: Base-Base interactions energy: -390.719 where: short stacking energy: -152.102 Base-Backbone interact. energy: -0.002 local terms energy: -152.955375 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -531.018825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.018825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.018825 (E_RNA) where: Base-Base interactions energy: -381.740 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.133 local terms energy: -149.740723 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -533.404277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.404277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.404277 (E_RNA) where: Base-Base interactions energy: -386.785 where: short stacking energy: -151.685 Base-Backbone interact. energy: 0.110 local terms energy: -146.728573 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -50.149 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: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -519.650452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.650452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.650452 (E_RNA) where: Base-Base interactions energy: -376.935 where: short stacking energy: -147.786 Base-Backbone interact. energy: -0.005 local terms energy: -142.710645 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -45.597 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: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -515.023677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.023677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.023677 (E_RNA) where: Base-Base interactions energy: -377.513 where: short stacking energy: -152.478 Base-Backbone interact. energy: -0.012 local terms energy: -137.612688 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -506.100595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.100595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.100595 (E_RNA) where: Base-Base interactions energy: -364.542 where: short stacking energy: -136.079 Base-Backbone interact. energy: -0.009 local terms energy: -141.929524 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -400.079897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.079897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.079897 (E_RNA) where: Base-Base interactions energy: -269.553 where: short stacking energy: -108.589 Base-Backbone interact. energy: -0.347 local terms energy: -130.180268 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -126.186637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.186637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.186637 (E_RNA) where: Base-Base interactions energy: -37.296 where: short stacking energy: -31.014 Base-Backbone interact. energy: 1.563 local terms energy: -90.454342 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: 4.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -556.446602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.446602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.446602 (E_RNA) where: Base-Base interactions energy: -392.602 where: short stacking energy: -150.799 Base-Backbone interact. energy: -0.060 local terms energy: -163.784990 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -45.907 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: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -542.471595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.471595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.471595 (E_RNA) where: Base-Base interactions energy: -386.818 where: short stacking energy: -145.286 Base-Backbone interact. energy: 0.060 local terms energy: -155.713380 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -48.112 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: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -525.839402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.839402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.839402 (E_RNA) where: Base-Base interactions energy: -382.601 where: short stacking energy: -144.631 Base-Backbone interact. energy: -0.311 local terms energy: -142.926687 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -47.100 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: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -538.344315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.344315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.344315 (E_RNA) where: Base-Base interactions energy: -377.877 where: short stacking energy: -149.881 Base-Backbone interact. energy: -0.042 local terms energy: -161.034479 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -528.046409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.046409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.046409 (E_RNA) where: Base-Base interactions energy: -374.134 where: short stacking energy: -150.362 Base-Backbone interact. energy: -0.006 local terms energy: -154.995708 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -516.213125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.213125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.213125 (E_RNA) where: Base-Base interactions energy: -368.467 where: short stacking energy: -136.566 Base-Backbone interact. energy: -0.008 local terms energy: -148.563250 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -42.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -502.243866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.243866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.243866 (E_RNA) where: Base-Base interactions energy: -355.573 where: short stacking energy: -139.398 Base-Backbone interact. energy: -0.003 local terms energy: -146.667587 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -46.849 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: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -495.481442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.481442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.481442 (E_RNA) where: Base-Base interactions energy: -369.154 where: short stacking energy: -140.011 Base-Backbone interact. energy: -0.004 local terms energy: -126.324151 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -5.182 tors. eta vs tors. theta energy: -47.757 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: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -384.538863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.538863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.538863 (E_RNA) where: Base-Base interactions energy: -266.215 where: short stacking energy: -112.717 Base-Backbone interact. energy: 0.763 local terms energy: -119.797805 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -132.271710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.271710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.271710 (E_RNA) where: Base-Base interactions energy: -51.216 where: short stacking energy: -34.908 Base-Backbone interact. energy: -0.577 local terms energy: -80.478174 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: 1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -559.018869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.018869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.018869 (E_RNA) where: Base-Base interactions energy: -389.485 where: short stacking energy: -157.873 Base-Backbone interact. energy: -0.003 local terms energy: -169.530825 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -548.341786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.341786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.341786 (E_RNA) where: Base-Base interactions energy: -390.721 where: short stacking energy: -155.411 Base-Backbone interact. energy: -0.039 local terms energy: -157.581561 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -546.205054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.205054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.205054 (E_RNA) where: Base-Base interactions energy: -387.897 where: short stacking energy: -154.231 Base-Backbone interact. energy: -0.417 local terms energy: -158.084457 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -527.113827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.113827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.113827 (E_RNA) where: Base-Base interactions energy: -380.090 where: short stacking energy: -146.231 Base-Backbone interact. energy: -0.000 local terms energy: -147.191338 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -519.263760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.263760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.263760 (E_RNA) where: Base-Base interactions energy: -377.620 where: short stacking energy: -150.125 Base-Backbone interact. energy: -0.123 local terms energy: -143.894656 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.374 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -529.796026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.796026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.796026 (E_RNA) where: Base-Base interactions energy: -379.297 where: short stacking energy: -149.649 Base-Backbone interact. energy: -0.211 local terms energy: -150.288029 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -47.669 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: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -499.057106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.057106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.057106 (E_RNA) where: Base-Base interactions energy: -360.633 where: short stacking energy: -139.834 Base-Backbone interact. energy: -0.016 local terms energy: -138.408515 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -41.363 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: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -499.681084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.681084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.681084 (E_RNA) where: Base-Base interactions energy: -361.034 where: short stacking energy: -139.667 Base-Backbone interact. energy: -0.004 local terms energy: -138.642485 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -44.208 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: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -369.418426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.418426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.418426 (E_RNA) where: Base-Base interactions energy: -257.042 where: short stacking energy: -107.534 Base-Backbone interact. energy: -0.104 local terms energy: -112.272328 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -24.819 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: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -135.063097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.063097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.063097 (E_RNA) where: Base-Base interactions energy: -44.636 where: short stacking energy: -30.146 Base-Backbone interact. energy: -1.292 local terms energy: -89.134622 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: 2.230 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: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -555.004785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.004785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.004785 (E_RNA) where: Base-Base interactions energy: -399.898 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.124 local terms energy: -154.982760 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -49.843 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: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -551.773324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.773324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.773324 (E_RNA) where: Base-Base interactions energy: -385.540 where: short stacking energy: -152.942 Base-Backbone interact. energy: -0.010 local terms energy: -167.149625 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -535.022874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.022874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.022874 (E_RNA) where: Base-Base interactions energy: -384.809 where: short stacking energy: -155.936 Base-Backbone interact. energy: 0.551 local terms energy: -150.764558 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -44.966 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: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -523.159093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.159093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.159093 (E_RNA) where: Base-Base interactions energy: -367.683 where: short stacking energy: -136.601 Base-Backbone interact. energy: 1.856 local terms energy: -157.803819 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -522.752299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.752299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.752299 (E_RNA) where: Base-Base interactions energy: -383.613 where: short stacking energy: -146.274 Base-Backbone interact. energy: -0.124 local terms energy: -139.015823 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -511.348832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.348832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.348832 (E_RNA) where: Base-Base interactions energy: -364.934 where: short stacking energy: -144.808 Base-Backbone interact. energy: -0.000 local terms energy: -146.414799 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -46.006 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: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -505.129474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.129474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.129474 (E_RNA) where: Base-Base interactions energy: -371.390 where: short stacking energy: -139.069 Base-Backbone interact. energy: 2.303 local terms energy: -136.254852 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -466.561917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.561917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.561917 (E_RNA) where: Base-Base interactions energy: -336.737 where: short stacking energy: -128.669 Base-Backbone interact. energy: -1.502 local terms energy: -128.322996 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -38.112 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: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -352.247670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.247670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.247670 (E_RNA) where: Base-Base interactions energy: -232.833 where: short stacking energy: -88.899 Base-Backbone interact. energy: -0.012 local terms energy: -119.402475 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -22.299 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: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -133.884046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.884046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.884046 (E_RNA) where: Base-Base interactions energy: -43.424 where: short stacking energy: -42.075 Base-Backbone interact. energy: -0.481 local terms energy: -91.732851 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -2.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -555.921861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.921861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.921861 (E_RNA) where: Base-Base interactions energy: -395.559 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.000 local terms energy: -160.362256 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -549.949879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.949879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.949879 (E_RNA) where: Base-Base interactions energy: -385.768 where: short stacking energy: -147.491 Base-Backbone interact. energy: -0.002 local terms energy: -164.180182 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -52.036 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: 2 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -532.326031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.326031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.326031 (E_RNA) where: Base-Base interactions energy: -377.328 where: short stacking energy: -145.164 Base-Backbone interact. energy: -0.006 local terms energy: -154.992067 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -528.098427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.098427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.098427 (E_RNA) where: Base-Base interactions energy: -382.471 where: short stacking energy: -150.478 Base-Backbone interact. energy: -0.003 local terms energy: -146.671969 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -526.849890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.849890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.849890 (E_RNA) where: Base-Base interactions energy: -379.609 where: short stacking energy: -153.564 Base-Backbone interact. energy: -0.001 local terms energy: -147.239563 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -501.655985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.655985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.655985 (E_RNA) where: Base-Base interactions energy: -346.362 where: short stacking energy: -131.416 Base-Backbone interact. energy: 0.053 local terms energy: -155.442355 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -468.078582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.078582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.078582 (E_RNA) where: Base-Base interactions energy: -342.901 where: short stacking energy: -126.468 Base-Backbone interact. energy: -0.361 local terms energy: -124.816999 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -499.123267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.123267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.123267 (E_RNA) where: Base-Base interactions energy: -358.938 where: short stacking energy: -142.465 Base-Backbone interact. energy: -0.326 local terms energy: -139.858983 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -364.589320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.589320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.589320 (E_RNA) where: Base-Base interactions energy: -244.878 where: short stacking energy: -104.799 Base-Backbone interact. energy: 0.284 local terms energy: -119.995415 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -29.927 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: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -112.568059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.568059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.568059 (E_RNA) where: Base-Base interactions energy: -34.900 where: short stacking energy: -30.429 Base-Backbone interact. energy: 0.345 local terms energy: -78.013209 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: 4.005 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: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -565.873800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.873800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.873800 (E_RNA) where: Base-Base interactions energy: -395.925 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.047 local terms energy: -169.902004 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -556.358216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.358216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.358216 (E_RNA) where: Base-Base interactions energy: -396.634 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.003 local terms energy: -159.720534 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -48.793 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: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -548.990332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.990332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.990332 (E_RNA) where: Base-Base interactions energy: -392.959 where: short stacking energy: -157.454 Base-Backbone interact. energy: 1.042 local terms energy: -157.374017 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -531.670966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.670966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.670966 (E_RNA) where: Base-Base interactions energy: -373.265 where: short stacking energy: -147.741 Base-Backbone interact. energy: -0.003 local terms energy: -158.402926 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -45.388 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: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -538.367454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.367454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.367454 (E_RNA) where: Base-Base interactions energy: -381.930 where: short stacking energy: -153.670 Base-Backbone interact. energy: -0.001 local terms energy: -157.056137 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -521.984689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.984689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.984689 (E_RNA) where: Base-Base interactions energy: -368.672 where: short stacking energy: -140.330 Base-Backbone interact. energy: -0.057 local terms energy: -153.574384 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -496.452410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.452410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.452410 (E_RNA) where: Base-Base interactions energy: -359.025 where: short stacking energy: -138.497 Base-Backbone interact. energy: -0.042 local terms energy: -137.385065 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -495.617658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.617658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.617658 (E_RNA) where: Base-Base interactions energy: -361.291 where: short stacking energy: -135.137 Base-Backbone interact. energy: -0.701 local terms energy: -133.625343 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -43.502 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: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -363.990533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.990533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.990533 (E_RNA) where: Base-Base interactions energy: -240.276 where: short stacking energy: -94.896 Base-Backbone interact. energy: -0.347 local terms energy: -123.367009 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -128.016819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.016819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.016819 (E_RNA) where: Base-Base interactions energy: -46.200 where: short stacking energy: -43.300 Base-Backbone interact. energy: 4.308 local terms energy: -86.123879 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: 7.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -553.896117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.896117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.896117 (E_RNA) where: Base-Base interactions energy: -402.759 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.001 local terms energy: -151.136931 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -551.172006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.172006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.172006 (E_RNA) where: Base-Base interactions energy: -389.863 where: short stacking energy: -152.589 Base-Backbone interact. energy: -0.029 local terms energy: -161.280412 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -49.596 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: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -539.635710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.635710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.635710 (E_RNA) where: Base-Base interactions energy: -380.807 where: short stacking energy: -145.397 Base-Backbone interact. energy: -0.002 local terms energy: -158.826763 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -42.085 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: 498 Temperature: 1.050000 Total energy: -532.773616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.773616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.773616 (E_RNA) where: Base-Base interactions energy: -371.017 where: short stacking energy: -138.785 Base-Backbone interact. energy: -0.009 local terms energy: -161.747775 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -531.630325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.630325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.630325 (E_RNA) where: Base-Base interactions energy: -378.741 where: short stacking energy: -142.754 Base-Backbone interact. energy: -0.006 local terms energy: -152.883241 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -45.977 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: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -515.042974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.042974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.042974 (E_RNA) where: Base-Base interactions energy: -365.140 where: short stacking energy: -142.737 Base-Backbone interact. energy: -0.002 local terms energy: -149.900495 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -44.474 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: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -506.373872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.373872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.373872 (E_RNA) where: Base-Base interactions energy: -367.141 where: short stacking energy: -144.278 Base-Backbone interact. energy: -0.116 local terms energy: -139.116810 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -43.569 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: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -505.989900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.989900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.989900 (E_RNA) where: Base-Base interactions energy: -365.026 where: short stacking energy: -140.612 Base-Backbone interact. energy: -0.059 local terms energy: -140.937886 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -357.602772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.602772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.602772 (E_RNA) where: Base-Base interactions energy: -233.779 where: short stacking energy: -94.389 Base-Backbone interact. energy: -0.015 local terms energy: -123.808889 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -30.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -138.426726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.426726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.426726 (E_RNA) where: Base-Base interactions energy: -47.871 where: short stacking energy: -37.232 Base-Backbone interact. energy: 1.158 local terms energy: -91.714274 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -2.458 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: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -570.119016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.119016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.119016 (E_RNA) where: Base-Base interactions energy: -403.670 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.001 local terms energy: -166.609516 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -546.465319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.465319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.465319 (E_RNA) where: Base-Base interactions energy: -388.257 where: short stacking energy: -160.596 Base-Backbone interact. energy: -0.279 local terms energy: -157.929086 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -545.973794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.973794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.973794 (E_RNA) where: Base-Base interactions energy: -388.029 where: short stacking energy: -156.841 Base-Backbone interact. energy: -0.036 local terms energy: -157.909299 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -47.375 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: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -534.787817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.787817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.787817 (E_RNA) where: Base-Base interactions energy: -373.194 where: short stacking energy: -151.929 Base-Backbone interact. energy: -0.009 local terms energy: -161.584621 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -527.095333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.095333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.095333 (E_RNA) where: Base-Base interactions energy: -370.632 where: short stacking energy: -145.575 Base-Backbone interact. energy: -0.008 local terms energy: -156.455313 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -49.371 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: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -522.800113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.800113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.800113 (E_RNA) where: Base-Base interactions energy: -373.467 where: short stacking energy: -135.473 Base-Backbone interact. energy: -0.500 local terms energy: -148.832871 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -45.074 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: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -508.652029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.652029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.652029 (E_RNA) where: Base-Base interactions energy: -375.698 where: short stacking energy: -146.682 Base-Backbone interact. energy: -0.003 local terms energy: -132.951471 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -498.275120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.275120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.275120 (E_RNA) where: Base-Base interactions energy: -368.348 where: short stacking energy: -141.244 Base-Backbone interact. energy: -0.003 local terms energy: -130.421081 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -412.028605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.028605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.028605 (E_RNA) where: Base-Base interactions energy: -300.622 where: short stacking energy: -116.026 Base-Backbone interact. energy: -0.227 local terms energy: -111.179304 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -30.594 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: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -136.406870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.406870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.406870 (E_RNA) where: Base-Base interactions energy: -64.602 where: short stacking energy: -47.916 Base-Backbone interact. energy: -0.504 local terms energy: -71.898602 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: 1.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -552.482028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.482028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.482028 (E_RNA) where: Base-Base interactions energy: -391.887 where: short stacking energy: -152.265 Base-Backbone interact. energy: -0.001 local terms energy: -160.594235 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -48.134 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: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -549.051725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.051725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.051725 (E_RNA) where: Base-Base interactions energy: -391.860 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.007 local terms energy: -157.184537 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -548.533285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.533285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.533285 (E_RNA) where: Base-Base interactions energy: -388.636 where: short stacking energy: -152.052 Base-Backbone interact. energy: -0.000 local terms energy: -159.896718 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -49.702 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: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -529.565797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.565797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.565797 (E_RNA) where: Base-Base interactions energy: -391.554 where: short stacking energy: -152.129 Base-Backbone interact. energy: -0.064 local terms energy: -140.513729 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.566 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -523.480734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.480734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.480734 (E_RNA) where: Base-Base interactions energy: -365.044 where: short stacking energy: -142.277 Base-Backbone interact. energy: -0.283 local terms energy: -158.153526 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -47.681 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: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -519.569117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.569117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.569117 (E_RNA) where: Base-Base interactions energy: -378.836 where: short stacking energy: -151.244 Base-Backbone interact. energy: -0.003 local terms energy: -141.128016 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -513.599519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.599519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.599519 (E_RNA) where: Base-Base interactions energy: -367.618 where: short stacking energy: -141.701 Base-Backbone interact. energy: 1.540 local terms energy: -148.713386 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -509.625540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.625540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.625540 (E_RNA) where: Base-Base interactions energy: -365.700 where: short stacking energy: -145.182 Base-Backbone interact. energy: -0.007 local terms energy: -143.918436 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -419.701623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.701623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.701623 (E_RNA) where: Base-Base interactions energy: -297.250 where: short stacking energy: -111.791 Base-Backbone interact. energy: -0.285 local terms energy: -122.402096 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -123.733973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.733973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.733973 (E_RNA) where: Base-Base interactions energy: -48.844 where: short stacking energy: -36.181 Base-Backbone interact. energy: 0.247 local terms energy: -75.136121 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -14.559 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: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -553.396940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.396940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.396940 (E_RNA) where: Base-Base interactions energy: -395.743 where: short stacking energy: -150.982 Base-Backbone interact. energy: -0.092 local terms energy: -157.924154 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -546.262048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.262048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.262048 (E_RNA) where: Base-Base interactions energy: -388.123 where: short stacking energy: -150.775 Base-Backbone interact. energy: -0.060 local terms energy: -159.623759 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -543.028016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.028016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.028016 (E_RNA) where: Base-Base interactions energy: -390.071 where: short stacking energy: -154.216 Base-Backbone interact. energy: -0.004 local terms energy: -152.953545 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -525.928820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.928820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.928820 (E_RNA) where: Base-Base interactions energy: -397.106 where: short stacking energy: -155.010 Base-Backbone interact. energy: -1.059 local terms energy: -128.718693 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -532.246310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.246310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.246310 (E_RNA) where: Base-Base interactions energy: -379.172 where: short stacking energy: -145.700 Base-Backbone interact. energy: -0.241 local terms energy: -152.833586 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -513.830195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.830195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.830195 (E_RNA) where: Base-Base interactions energy: -364.591 where: short stacking energy: -148.235 Base-Backbone interact. energy: -0.100 local terms energy: -149.138856 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -44.570 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: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -508.140019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.140019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.140019 (E_RNA) where: Base-Base interactions energy: -360.698 where: short stacking energy: -139.329 Base-Backbone interact. energy: -0.040 local terms energy: -147.401798 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -44.828 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: 8, replica: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -511.251175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.251175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.251175 (E_RNA) where: Base-Base interactions energy: -377.464 where: short stacking energy: -149.278 Base-Backbone interact. energy: 0.161 local terms energy: -133.948729 where: bonds (distance) C4'-P energy: -12.332 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -47.462 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: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -394.927675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.927675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.927675 (E_RNA) where: Base-Base interactions energy: -282.746 where: short stacking energy: -101.474 Base-Backbone interact. energy: -0.860 local terms energy: -111.322215 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -31.028 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: 10, replica: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -126.139046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.139046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.139046 (E_RNA) where: Base-Base interactions energy: -44.022 where: short stacking energy: -40.517 Base-Backbone interact. energy: 0.521 local terms energy: -82.637988 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: 0.919 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) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 18266819 moves confirmed later: 19703278 all moves confirmed: 37970097 percent of confirmed moves: 4.746262 current total energy: -516.119386 recalc. total energy: -516.119386 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 21178630 moves confirmed later: 23505406 all moves confirmed: 44684036 percent of confirmed moves: 5.585504 current total energy: -501.484024 recalc. total energy: -501.484024 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 19654571 moves confirmed later: 21551787 all moves confirmed: 41206358 percent of confirmed moves: 5.150795 current total energy: -499.008988 recalc. total energy: -499.008988 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 22362733 moves confirmed later: 24932540 all moves confirmed: 47295273 percent of confirmed moves: 5.911909 current total energy: -487.985514 recalc. total energy: -487.985514 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 27924764 moves confirmed later: 32186995 all moves confirmed: 60111759 percent of confirmed moves: 7.513970 current total energy: -472.175467 recalc. total energy: -472.175467 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 19861375 moves confirmed later: 21853696 all moves confirmed: 41715071 percent of confirmed moves: 5.214384 current total energy: -456.413127 recalc. total energy: -456.413127 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 18039644 moves confirmed later: 19429117 all moves confirmed: 37468761 percent of confirmed moves: 4.683595 current total energy: -465.678743 recalc. total energy: -465.678743 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 18700917 moves confirmed later: 20367456 all moves confirmed: 39068373 percent of confirmed moves: 4.883547 current total energy: -440.818043 recalc. total energy: -440.818043 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 33862630 moves confirmed later: 39890000 all moves confirmed: 73752630 percent of confirmed moves: 9.219079 current total energy: -309.377218 recalc. total energy: -309.377218 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 52636523 moves confirmed later: 64029321 all moves confirmed: 116665844 percent of confirmed moves: 14.583231 current total energy: -66.589144 recalc. total energy: -66.589144 out arg RESULTS//1/siRNA_1_NQO-7c5cfbb5_01 Time of doing 8000000 iterations: 4794.889 seconds