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/R1209-463763e7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1209-463763e7/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/R1209-463763e7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1209-463763e7/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/R1209-463763e7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1209-463763e7/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/R1209-463763e7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1209-463763e7/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/R1209-463763e7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1209-463763e7/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/R1209-463763e7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1209-463763e7/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/R1209-463763e7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1209-463763e7/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/R1209-463763e7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1209-463763e7/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/R1209-463763e7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1209-463763e7/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/R1209-463763e7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1209-463763e7/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGGUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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: -285.393541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.393541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 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: 1 Temperature: 0.950000 Total energy: -285.393541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.393541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -285.393541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.393541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -285.393541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.393541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -285.393541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.393541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -285.393541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.393541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -285.393541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.393541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -285.393541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.393541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -285.393541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.393541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -285.393541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.393541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393541 (E_RNA) where: Base-Base interactions energy: -4.867 where: short stacking energy: -4.867 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -409.510009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.510009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.510009 (E_RNA) where: Base-Base interactions energy: -188.810 where: short stacking energy: -169.703 Base-Backbone interact. energy: -1.394 local terms energy: -219.305623 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -40.562 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -410.383522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.383522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.383522 (E_RNA) where: Base-Base interactions energy: -196.556 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.355 local terms energy: -213.471947 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -42.357 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -344.708025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.708025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.708025 (E_RNA) where: Base-Base interactions energy: -144.466 where: short stacking energy: -144.466 Base-Backbone interact. energy: 1.990 local terms energy: -202.232734 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -22.414 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -347.368564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.368564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.368564 (E_RNA) where: Base-Base interactions energy: -156.745 where: short stacking energy: -122.751 Base-Backbone interact. energy: -1.036 local terms energy: -189.588397 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -23.523 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -300.701870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.701870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.701870 (E_RNA) where: Base-Base interactions energy: -120.499 where: short stacking energy: -118.391 Base-Backbone interact. energy: 0.991 local terms energy: -181.193514 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -27.892 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -284.810104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.810104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.810104 (E_RNA) where: Base-Base interactions energy: -5.834 where: short stacking energy: -5.834 Base-Backbone interact. energy: -0.000 local terms energy: -278.975862 where: bonds (distance) C4'-P energy: -69.366 bonds (distance) P-C4' energy: -65.296 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -60.359 tors. eta vs tors. theta energy: -31.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -284.818887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.818887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.818887 (E_RNA) where: Base-Base interactions energy: -5.843 where: short stacking energy: -5.843 Base-Backbone interact. energy: -0.000 local terms energy: -278.975862 where: bonds (distance) C4'-P energy: -69.366 bonds (distance) P-C4' energy: -65.296 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -60.359 tors. eta vs tors. theta energy: -31.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -284.911133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.911133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.911133 (E_RNA) where: Base-Base interactions energy: -5.841 where: short stacking energy: -5.841 Base-Backbone interact. energy: -0.000 local terms energy: -279.070269 where: bonds (distance) C4'-P energy: -69.722 bonds (distance) P-C4' energy: -65.296 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -60.397 tors. eta vs tors. theta energy: -31.674 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -285.146334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.146334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.146334 (E_RNA) where: Base-Base interactions energy: -5.839 where: short stacking energy: -5.839 Base-Backbone interact. energy: -0.000 local terms energy: -279.307700 where: bonds (distance) C4'-P energy: -69.722 bonds (distance) P-C4' energy: -65.296 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -60.397 tors. eta vs tors. theta energy: -31.911 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -284.788329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.788329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.788329 (E_RNA) where: Base-Base interactions energy: -5.836 where: short stacking energy: -5.836 Base-Backbone interact. energy: -0.000 local terms energy: -278.951998 where: bonds (distance) C4'-P energy: -69.366 bonds (distance) P-C4' energy: -65.296 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -60.397 tors. eta vs tors. theta energy: -31.911 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -434.594127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.594127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.594127 (E_RNA) where: Base-Base interactions energy: -223.380 where: short stacking energy: -182.322 Base-Backbone interact. energy: -1.390 local terms energy: -209.824717 where: bonds (distance) C4'-P energy: -50.815 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -46.461 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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -413.549436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.549436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.549436 (E_RNA) where: Base-Base interactions energy: -217.335 where: short stacking energy: -174.604 Base-Backbone interact. energy: -0.724 local terms energy: -195.491163 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -49.947 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -36.815 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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -400.922901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.922901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.922901 (E_RNA) where: Base-Base interactions energy: -223.476 where: short stacking energy: -142.700 Base-Backbone interact. energy: -2.928 local terms energy: -174.518789 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -351.591593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.591593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.591593 (E_RNA) where: Base-Base interactions energy: -160.484 where: short stacking energy: -125.365 Base-Backbone interact. energy: -1.534 local terms energy: -189.574446 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -406.737141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.737141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.737141 (E_RNA) where: Base-Base interactions energy: -231.195 where: short stacking energy: -131.573 Base-Backbone interact. energy: 0.070 local terms energy: -175.611982 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -24.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -338.754601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.754601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.754601 (E_RNA) where: Base-Base interactions energy: -180.864 where: short stacking energy: -127.160 Base-Backbone interact. energy: 0.101 local terms energy: -157.991103 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -14.011 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -340.317979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.317979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.317979 (E_RNA) where: Base-Base interactions energy: -164.393 where: short stacking energy: -116.928 Base-Backbone interact. energy: 1.755 local terms energy: -177.680171 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -18.306 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -269.328325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.328325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.328325 (E_RNA) where: Base-Base interactions energy: -111.932 where: short stacking energy: -76.978 Base-Backbone interact. energy: 0.410 local terms energy: -157.805716 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: 0.058 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -223.538831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.538831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.538831 (E_RNA) where: Base-Base interactions energy: -87.091 where: short stacking energy: -63.891 Base-Backbone interact. energy: 0.859 local terms energy: -137.306713 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -1.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -220.505281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.505281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.505281 (E_RNA) where: Base-Base interactions energy: -83.563 where: short stacking energy: -62.905 Base-Backbone interact. energy: 0.275 local terms energy: -137.217628 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -2.255 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: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -527.909645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.909645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.909645 (E_RNA) where: Base-Base interactions energy: -308.117 where: short stacking energy: -202.805 Base-Backbone interact. energy: -0.785 local terms energy: -219.007759 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -43.819 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -425.921097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.921097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.921097 (E_RNA) where: Base-Base interactions energy: -216.707 where: short stacking energy: -149.483 Base-Backbone interact. energy: -0.781 local terms energy: -208.433505 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -36.887 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: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -471.996586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.996586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.996586 (E_RNA) where: Base-Base interactions energy: -270.888 where: short stacking energy: -163.789 Base-Backbone interact. energy: -1.109 local terms energy: -199.999715 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -45.613 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: 4 Temperature: 1.050000 Total energy: -334.541267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.541267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.541267 (E_RNA) where: Base-Base interactions energy: -162.440 where: short stacking energy: -123.367 Base-Backbone interact. energy: -2.093 local terms energy: -170.008052 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -434.342638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.342638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.342638 (E_RNA) where: Base-Base interactions energy: -255.289 where: short stacking energy: -128.079 Base-Backbone interact. energy: -1.094 local terms energy: -177.959860 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -20.661 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: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -358.324909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.324909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.324909 (E_RNA) where: Base-Base interactions energy: -188.710 where: short stacking energy: -94.955 Base-Backbone interact. energy: -0.961 local terms energy: -168.653943 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -14.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -342.911963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.911963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.911963 (E_RNA) where: Base-Base interactions energy: -185.995 where: short stacking energy: -98.141 Base-Backbone interact. energy: -1.799 local terms energy: -155.117835 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: 1.785 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: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -260.977317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.977317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.977317 (E_RNA) where: Base-Base interactions energy: -134.323 where: short stacking energy: -79.718 Base-Backbone interact. energy: 1.902 local terms energy: -128.555671 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -5.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -229.267488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.267488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.267488 (E_RNA) where: Base-Base interactions energy: -95.343 where: short stacking energy: -67.590 Base-Backbone interact. energy: 0.036 local terms energy: -133.960517 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -3.512 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: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -213.183368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.183368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.183368 (E_RNA) where: Base-Base interactions energy: -75.251 where: short stacking energy: -63.838 Base-Backbone interact. energy: 1.307 local terms energy: -139.240069 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -0.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -526.030653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.030653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.030653 (E_RNA) where: Base-Base interactions energy: -301.349 where: short stacking energy: -190.116 Base-Backbone interact. energy: -3.114 local terms energy: -221.567481 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -42.204 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: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -444.170825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.170825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.170825 (E_RNA) where: Base-Base interactions energy: -244.479 where: short stacking energy: -147.367 Base-Backbone interact. energy: -1.394 local terms energy: -198.298056 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -421.013692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.013692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.013692 (E_RNA) where: Base-Base interactions energy: -216.016 where: short stacking energy: -155.052 Base-Backbone interact. energy: -0.413 local terms energy: -204.584514 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -37.140 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: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -526.794999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.794999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.794999 (E_RNA) where: Base-Base interactions energy: -329.679 where: short stacking energy: -160.368 Base-Backbone interact. energy: -1.016 local terms energy: -196.100007 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -380.094006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.094006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.094006 (E_RNA) where: Base-Base interactions energy: -211.021 where: short stacking energy: -129.935 Base-Backbone interact. energy: -0.276 local terms energy: -168.797601 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -408.217971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.217971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.217971 (E_RNA) where: Base-Base interactions energy: -234.432 where: short stacking energy: -135.304 Base-Backbone interact. energy: 0.420 local terms energy: -174.205553 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -329.293765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.293765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.293765 (E_RNA) where: Base-Base interactions energy: -179.216 where: short stacking energy: -111.300 Base-Backbone interact. energy: -0.811 local terms energy: -149.267308 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -6.738 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: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -322.377962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.377962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.377962 (E_RNA) where: Base-Base interactions energy: -171.496 where: short stacking energy: -83.328 Base-Backbone interact. energy: -0.702 local terms energy: -150.179782 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -2.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -247.199483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.199483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.199483 (E_RNA) where: Base-Base interactions energy: -96.741 where: short stacking energy: -81.956 Base-Backbone interact. energy: 1.697 local terms energy: -152.155589 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -16.882 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: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -256.247038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.247038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.247038 (E_RNA) where: Base-Base interactions energy: -116.668 where: short stacking energy: -57.022 Base-Backbone interact. energy: -0.880 local terms energy: -138.699212 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -0.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -523.344776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.344776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.344776 (E_RNA) where: Base-Base interactions energy: -302.589 where: short stacking energy: -182.153 Base-Backbone interact. energy: 0.317 local terms energy: -221.073319 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -53.538 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -36.492 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: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -481.330298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.330298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.330298 (E_RNA) where: Base-Base interactions energy: -293.019 where: short stacking energy: -135.115 Base-Backbone interact. energy: -0.493 local terms energy: -187.818504 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -595.678670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.678670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.678670 (E_RNA) where: Base-Base interactions energy: -375.571 where: short stacking energy: -189.794 Base-Backbone interact. energy: -0.643 local terms energy: -219.464835 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -32.208 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: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -369.141734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.141734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.141734 (E_RNA) where: Base-Base interactions energy: -206.734 where: short stacking energy: -120.751 Base-Backbone interact. energy: 1.448 local terms energy: -163.856061 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -14.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -417.439154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.439154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.439154 (E_RNA) where: Base-Base interactions energy: -241.954 where: short stacking energy: -114.740 Base-Backbone interact. energy: -1.023 local terms energy: -174.461815 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -20.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -355.895500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.895500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.895500 (E_RNA) where: Base-Base interactions energy: -182.474 where: short stacking energy: -112.703 Base-Backbone interact. energy: -0.928 local terms energy: -172.493341 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -15.827 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: 6 Temperature: 1.200000 Total energy: -382.202712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.202712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.202712 (E_RNA) where: Base-Base interactions energy: -221.626 where: short stacking energy: -129.440 Base-Backbone interact. energy: -0.890 local terms energy: -159.686334 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -20.236 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: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -320.932537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.932537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.932537 (E_RNA) where: Base-Base interactions energy: -157.379 where: short stacking energy: -90.267 Base-Backbone interact. energy: 2.277 local terms energy: -165.830160 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -12.848 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: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -327.116727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.116727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.116727 (E_RNA) where: Base-Base interactions energy: -179.554 where: short stacking energy: -96.531 Base-Backbone interact. energy: -0.852 local terms energy: -146.710808 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -2.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -215.628493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.628493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.628493 (E_RNA) where: Base-Base interactions energy: -97.533 where: short stacking energy: -72.748 Base-Backbone interact. energy: 0.496 local terms energy: -118.591315 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -8.790 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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -574.608972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.608972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.608972 (E_RNA) where: Base-Base interactions energy: -338.681 where: short stacking energy: -198.901 Base-Backbone interact. energy: 0.484 local terms energy: -236.411972 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -595.815385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.815385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.815385 (E_RNA) where: Base-Base interactions energy: -389.746 where: short stacking energy: -175.229 Base-Backbone interact. energy: -0.914 local terms energy: -205.155510 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -501.429300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.429300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.429300 (E_RNA) where: Base-Base interactions energy: -309.049 where: short stacking energy: -168.987 Base-Backbone interact. energy: -1.641 local terms energy: -190.739281 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -46.269 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -475.436173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.436173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.436173 (E_RNA) where: Base-Base interactions energy: -272.154 where: short stacking energy: -149.350 Base-Backbone interact. energy: -0.457 local terms energy: -202.824857 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -38.688 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -381.934686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.934686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.934686 (E_RNA) where: Base-Base interactions energy: -221.996 where: short stacking energy: -113.190 Base-Backbone interact. energy: -1.174 local terms energy: -158.765301 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -11.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -414.801445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.801445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.801445 (E_RNA) where: Base-Base interactions energy: -239.493 where: short stacking energy: -121.141 Base-Backbone interact. energy: -2.670 local terms energy: -172.638168 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -22.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -349.367100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.367100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.367100 (E_RNA) where: Base-Base interactions energy: -202.214 where: short stacking energy: -124.085 Base-Backbone interact. energy: -0.642 local terms energy: -146.511455 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -21.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -331.539777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.539777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.539777 (E_RNA) where: Base-Base interactions energy: -153.836 where: short stacking energy: -88.937 Base-Backbone interact. energy: -0.795 local terms energy: -176.908124 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -16.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -314.577441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.577441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.577441 (E_RNA) where: Base-Base interactions energy: -176.320 where: short stacking energy: -99.534 Base-Backbone interact. energy: 0.725 local terms energy: -138.982243 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -6.085 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: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -210.986416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.986416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.986416 (E_RNA) where: Base-Base interactions energy: -72.844 where: short stacking energy: -67.283 Base-Backbone interact. energy: -0.492 local terms energy: -137.650517 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -12.785 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: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -552.916626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.916626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.916626 (E_RNA) where: Base-Base interactions energy: -342.995 where: short stacking energy: -178.636 Base-Backbone interact. energy: -0.946 local terms energy: -208.976287 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -37.883 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: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -618.456626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.456626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.456626 (E_RNA) where: Base-Base interactions energy: -396.012 where: short stacking energy: -185.462 Base-Backbone interact. energy: -1.461 local terms energy: -220.983731 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -53.180 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -52.340 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: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -537.704189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.704189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.704189 (E_RNA) where: Base-Base interactions energy: -331.925 where: short stacking energy: -175.957 Base-Backbone interact. energy: -0.535 local terms energy: -205.244165 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -460.826368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.826368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.826368 (E_RNA) where: Base-Base interactions energy: -267.155 where: short stacking energy: -150.099 Base-Backbone interact. energy: -0.492 local terms energy: -193.179529 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -459.964975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.964975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.964975 (E_RNA) where: Base-Base interactions energy: -279.433 where: short stacking energy: -138.338 Base-Backbone interact. energy: 0.222 local terms energy: -180.753741 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -375.122812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.122812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.122812 (E_RNA) where: Base-Base interactions energy: -212.884 where: short stacking energy: -108.853 Base-Backbone interact. energy: -1.576 local terms energy: -160.663264 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -19.471 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: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -379.592984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.592984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.592984 (E_RNA) where: Base-Base interactions energy: -203.161 where: short stacking energy: -109.805 Base-Backbone interact. energy: -0.972 local terms energy: -175.460528 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -18.216 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: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -306.067836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.067836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.067836 (E_RNA) where: Base-Base interactions energy: -152.026 where: short stacking energy: -87.214 Base-Backbone interact. energy: -0.435 local terms energy: -153.606887 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -9.679 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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -356.607683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.607683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.607683 (E_RNA) where: Base-Base interactions energy: -183.436 where: short stacking energy: -78.670 Base-Backbone interact. energy: -1.590 local terms energy: -171.581652 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -11.944 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: 8 Temperature: 1.350000 Total energy: -222.104249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.104249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.104249 (E_RNA) where: Base-Base interactions energy: -97.932 where: short stacking energy: -80.802 Base-Backbone interact. energy: -0.147 local terms energy: -124.025268 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -3.515 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: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -589.018856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.018856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.018856 (E_RNA) where: Base-Base interactions energy: -380.057 where: short stacking energy: -217.230 Base-Backbone interact. energy: 1.231 local terms energy: -210.193077 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -21.911 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: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -658.332099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.332099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.332099 (E_RNA) where: Base-Base interactions energy: -440.427 where: short stacking energy: -215.910 Base-Backbone interact. energy: -0.360 local terms energy: -217.544512 where: bonds (distance) C4'-P energy: -48.560 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -50.918 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: 9 Temperature: 1.000000 Total energy: -531.847361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.847361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.847361 (E_RNA) where: Base-Base interactions energy: -317.638 where: short stacking energy: -180.779 Base-Backbone interact. energy: -0.741 local terms energy: -213.468421 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -41.986 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: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -476.855361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.855361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.855361 (E_RNA) where: Base-Base interactions energy: -287.998 where: short stacking energy: -154.720 Base-Backbone interact. energy: -0.372 local terms energy: -188.485534 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -48.763 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -32.965 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: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -459.028678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.028678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.028678 (E_RNA) where: Base-Base interactions energy: -258.371 where: short stacking energy: -144.330 Base-Backbone interact. energy: -2.165 local terms energy: -198.492472 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -369.417168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.417168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.417168 (E_RNA) where: Base-Base interactions energy: -209.631 where: short stacking energy: -93.005 Base-Backbone interact. energy: -0.911 local terms energy: -158.875676 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -9.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -335.136758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.136758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.136758 (E_RNA) where: Base-Base interactions energy: -176.053 where: short stacking energy: -98.532 Base-Backbone interact. energy: 3.694 local terms energy: -162.777316 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -3.968 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: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -436.269727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.269727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.269727 (E_RNA) where: Base-Base interactions energy: -250.829 where: short stacking energy: -120.890 Base-Backbone interact. energy: -1.129 local terms energy: -184.311740 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -313.780044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.780044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.780044 (E_RNA) where: Base-Base interactions energy: -181.548 where: short stacking energy: -82.656 Base-Backbone interact. energy: -0.437 local terms energy: -131.795159 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -2.085 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: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -211.163485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.163485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.163485 (E_RNA) where: Base-Base interactions energy: -104.676 where: short stacking energy: -68.733 Base-Backbone interact. energy: -0.177 local terms energy: -106.310776 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -6.325 tors. eta vs tors. theta energy: -0.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -664.323706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.323706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.323706 (E_RNA) where: Base-Base interactions energy: -446.887 where: short stacking energy: -195.935 Base-Backbone interact. energy: 0.955 local terms energy: -218.391627 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -50.024 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: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -573.666840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.666840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.666840 (E_RNA) where: Base-Base interactions energy: -361.939 where: short stacking energy: -198.026 Base-Backbone interact. energy: 1.285 local terms energy: -213.012755 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -519.693041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.693041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.693041 (E_RNA) where: Base-Base interactions energy: -309.246 where: short stacking energy: -162.788 Base-Backbone interact. energy: 0.882 local terms energy: -211.328777 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -36.801 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: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -485.155187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.155187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.155187 (E_RNA) where: Base-Base interactions energy: -300.210 where: short stacking energy: -143.093 Base-Backbone interact. energy: 0.633 local terms energy: -185.577492 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -442.910274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.910274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.910274 (E_RNA) where: Base-Base interactions energy: -256.010 where: short stacking energy: -145.178 Base-Backbone interact. energy: -0.394 local terms energy: -186.506945 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -49.416 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -22.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -355.717123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.717123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.717123 (E_RNA) where: Base-Base interactions energy: -183.666 where: short stacking energy: -94.072 Base-Backbone interact. energy: 0.000 local terms energy: -172.051392 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -20.050 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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -473.616018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.616018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.616018 (E_RNA) where: Base-Base interactions energy: -278.563 where: short stacking energy: -138.199 Base-Backbone interact. energy: -1.478 local terms energy: -193.574961 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -29.985 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: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -312.209683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.209683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.209683 (E_RNA) where: Base-Base interactions energy: -156.748 where: short stacking energy: -81.933 Base-Backbone interact. energy: -0.309 local terms energy: -155.152707 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -11.533 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: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -310.590002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.590002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.590002 (E_RNA) where: Base-Base interactions energy: -174.703 where: short stacking energy: -91.217 Base-Backbone interact. energy: -0.058 local terms energy: -135.828947 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -210.935417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.935417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.935417 (E_RNA) where: Base-Base interactions energy: -80.743 where: short stacking energy: -60.336 Base-Backbone interact. energy: -0.792 local terms energy: -129.401000 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -3.922 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: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -708.000390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.000390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.000390 (E_RNA) where: Base-Base interactions energy: -480.031 where: short stacking energy: -209.764 Base-Backbone interact. energy: 0.546 local terms energy: -228.515512 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -61.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -618.913967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.913967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.913967 (E_RNA) where: Base-Base interactions energy: -421.814 where: short stacking energy: -203.738 Base-Backbone interact. energy: -2.129 local terms energy: -194.970365 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -51.415 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: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -585.033249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.033249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.033249 (E_RNA) where: Base-Base interactions energy: -372.924 where: short stacking energy: -166.851 Base-Backbone interact. energy: -0.802 local terms energy: -211.307369 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -55.898 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -438.495432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.495432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.495432 (E_RNA) where: Base-Base interactions energy: -252.389 where: short stacking energy: -140.699 Base-Backbone interact. energy: -1.791 local terms energy: -184.315589 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -25.056 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: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -467.171812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.171812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.171812 (E_RNA) where: Base-Base interactions energy: -274.096 where: short stacking energy: -146.380 Base-Backbone interact. energy: -0.214 local terms energy: -192.862035 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -34.215 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: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -486.679530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.679530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.679530 (E_RNA) where: Base-Base interactions energy: -292.713 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.395 local terms energy: -193.571138 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -356.772502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.772502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.772502 (E_RNA) where: Base-Base interactions energy: -174.757 where: short stacking energy: -113.149 Base-Backbone interact. energy: 0.288 local terms energy: -182.303213 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -22.722 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: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -402.201212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.201212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.201212 (E_RNA) where: Base-Base interactions energy: -222.637 where: short stacking energy: -97.147 Base-Backbone interact. energy: -0.647 local terms energy: -178.917254 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -25.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -279.041492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.041492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.041492 (E_RNA) where: Base-Base interactions energy: -140.860 where: short stacking energy: -85.517 Base-Backbone interact. energy: -2.400 local terms energy: -135.782073 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -3.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -219.748349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.748349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.748349 (E_RNA) where: Base-Base interactions energy: -81.422 where: short stacking energy: -77.260 Base-Backbone interact. energy: -0.697 local terms energy: -137.629021 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -29.756 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -726.285908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.285908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.285908 (E_RNA) where: Base-Base interactions energy: -480.732 where: short stacking energy: -222.166 Base-Backbone interact. energy: -0.524 local terms energy: -245.029726 where: bonds (distance) C4'-P energy: -55.077 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -55.904 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: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -629.496024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.496024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.496024 (E_RNA) where: Base-Base interactions energy: -409.801 where: short stacking energy: -194.690 Base-Backbone interact. energy: -0.515 local terms energy: -219.179429 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -31.204 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: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -629.427809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.427809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.427809 (E_RNA) where: Base-Base interactions energy: -419.492 where: short stacking energy: -184.354 Base-Backbone interact. energy: -0.667 local terms energy: -209.268596 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -48.963 flat angles P-C4'-P energy: -33.428 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: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -503.103844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.103844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.103844 (E_RNA) where: Base-Base interactions energy: -303.041 where: short stacking energy: -154.957 Base-Backbone interact. energy: -0.087 local terms energy: -199.974951 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -30.040 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: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -490.519699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.519699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.519699 (E_RNA) where: Base-Base interactions energy: -308.845 where: short stacking energy: -153.089 Base-Backbone interact. energy: -0.816 local terms energy: -180.857901 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -30.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -445.815168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.815168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.815168 (E_RNA) where: Base-Base interactions energy: -269.511 where: short stacking energy: -125.280 Base-Backbone interact. energy: 1.007 local terms energy: -177.311924 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -388.317690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.317690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.317690 (E_RNA) where: Base-Base interactions energy: -227.380 where: short stacking energy: -106.571 Base-Backbone interact. energy: -1.217 local terms energy: -159.720879 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -17.921 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: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -346.806901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.806901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.806901 (E_RNA) where: Base-Base interactions energy: -187.288 where: short stacking energy: -89.461 Base-Backbone interact. energy: -1.142 local terms energy: -158.376665 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -17.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -244.489306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.489306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.489306 (E_RNA) where: Base-Base interactions energy: -100.951 where: short stacking energy: -77.773 Base-Backbone interact. energy: -0.517 local terms energy: -143.021340 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -2.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -250.317234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.317234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.317234 (E_RNA) where: Base-Base interactions energy: -107.574 where: short stacking energy: -61.056 Base-Backbone interact. energy: -0.861 local terms energy: -141.882597 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: 1.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -717.179834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.179834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.179834 (E_RNA) where: Base-Base interactions energy: -478.820 where: short stacking energy: -190.560 Base-Backbone interact. energy: -1.025 local terms energy: -237.334408 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -653.092147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.092147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.092147 (E_RNA) where: Base-Base interactions energy: -437.948 where: short stacking energy: -194.080 Base-Backbone interact. energy: 2.703 local terms energy: -217.846985 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -53.711 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -635.488939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.488939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.488939 (E_RNA) where: Base-Base interactions energy: -412.998 where: short stacking energy: -205.353 Base-Backbone interact. energy: -1.491 local terms energy: -221.000697 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -54.929 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: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -546.022981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.022981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.022981 (E_RNA) where: Base-Base interactions energy: -340.971 where: short stacking energy: -177.776 Base-Backbone interact. energy: 0.524 local terms energy: -205.576314 where: bonds (distance) C4'-P energy: -51.310 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -52.293 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: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -493.192889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.192889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.192889 (E_RNA) where: Base-Base interactions energy: -294.814 where: short stacking energy: -139.494 Base-Backbone interact. energy: -1.735 local terms energy: -196.643606 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -29.643 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: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -502.084716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.084716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.084716 (E_RNA) where: Base-Base interactions energy: -303.263 where: short stacking energy: -153.669 Base-Backbone interact. energy: -1.362 local terms energy: -197.460119 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -399.319547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.319547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.319547 (E_RNA) where: Base-Base interactions energy: -213.618 where: short stacking energy: -108.415 Base-Backbone interact. energy: -0.923 local terms energy: -184.778606 where: bonds (distance) C4'-P energy: -50.307 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -334.131049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.131049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.131049 (E_RNA) where: Base-Base interactions energy: -176.227 where: short stacking energy: -96.556 Base-Backbone interact. energy: -1.279 local terms energy: -156.625141 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -7.084 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: 13 Temperature: 1.300000 Total energy: -230.860365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.860365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.860365 (E_RNA) where: Base-Base interactions energy: -80.261 where: short stacking energy: -61.937 Base-Backbone interact. energy: -0.891 local terms energy: -149.708605 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -0.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -267.379007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.379007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.379007 (E_RNA) where: Base-Base interactions energy: -137.253 where: short stacking energy: -75.924 Base-Backbone interact. energy: 1.199 local terms energy: -131.325439 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: 3.558 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: 14 Temperature: 0.900000 Total energy: -718.395661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.395661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.395661 (E_RNA) where: Base-Base interactions energy: -496.474 where: short stacking energy: -209.488 Base-Backbone interact. energy: 0.130 local terms energy: -222.051795 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -53.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -691.209756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.209756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.209756 (E_RNA) where: Base-Base interactions energy: -472.118 where: short stacking energy: -216.691 Base-Backbone interact. energy: 0.254 local terms energy: -219.345204 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -57.009 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: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -627.284874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.284874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.284874 (E_RNA) where: Base-Base interactions energy: -402.350 where: short stacking energy: -202.759 Base-Backbone interact. energy: -0.524 local terms energy: -224.410460 where: bonds (distance) C4'-P energy: -52.493 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -36.436 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: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -555.150352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.150352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.150352 (E_RNA) where: Base-Base interactions energy: -349.384 where: short stacking energy: -184.900 Base-Backbone interact. energy: -0.411 local terms energy: -205.355398 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -43.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -538.348211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.348211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.348211 (E_RNA) where: Base-Base interactions energy: -359.083 where: short stacking energy: -160.564 Base-Backbone interact. energy: 5.788 local terms energy: -185.052321 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -47.084 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -37.388 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: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -489.523299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.523299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.523299 (E_RNA) where: Base-Base interactions energy: -310.097 where: short stacking energy: -147.858 Base-Backbone interact. energy: -1.223 local terms energy: -178.203083 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -466.380391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.380391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.380391 (E_RNA) where: Base-Base interactions energy: -285.022 where: short stacking energy: -138.340 Base-Backbone interact. energy: 3.068 local terms energy: -184.426002 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -35.154 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: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -330.088170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.088170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.088170 (E_RNA) where: Base-Base interactions energy: -163.967 where: short stacking energy: -124.551 Base-Backbone interact. energy: 0.521 local terms energy: -166.642106 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -33.269 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: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -224.181197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.181197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.181197 (E_RNA) where: Base-Base interactions energy: -81.533 where: short stacking energy: -81.533 Base-Backbone interact. energy: 0.542 local terms energy: -143.189634 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: 0.961 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: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -198.886458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.886458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.886458 (E_RNA) where: Base-Base interactions energy: -68.592 where: short stacking energy: -65.603 Base-Backbone interact. energy: -1.066 local terms energy: -129.229090 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -27.995 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -725.967842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.967842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.967842 (E_RNA) where: Base-Base interactions energy: -496.662 where: short stacking energy: -205.905 Base-Backbone interact. energy: -1.303 local terms energy: -228.002480 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -687.745879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.745879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.745879 (E_RNA) where: Base-Base interactions energy: -467.280 where: short stacking energy: -213.450 Base-Backbone interact. energy: 1.940 local terms energy: -222.405712 where: bonds (distance) C4'-P energy: -47.499 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -59.232 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -44.942 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: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -613.831575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.831575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.831575 (E_RNA) where: Base-Base interactions energy: -403.176 where: short stacking energy: -186.383 Base-Backbone interact. energy: -0.601 local terms energy: -210.054126 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -51.312 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -46.695 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: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -628.609247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.609247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.609247 (E_RNA) where: Base-Base interactions energy: -405.771 where: short stacking energy: -195.089 Base-Backbone interact. energy: -0.521 local terms energy: -222.317014 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -51.236 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: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -528.920184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.920184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.920184 (E_RNA) where: Base-Base interactions energy: -326.665 where: short stacking energy: -159.462 Base-Backbone interact. energy: -0.854 local terms energy: -201.400609 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -44.027 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: 15 Temperature: 1.150000 Total energy: -479.241705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.241705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.241705 (E_RNA) where: Base-Base interactions energy: -299.741 where: short stacking energy: -129.411 Base-Backbone interact. energy: -1.707 local terms energy: -177.794505 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -433.668196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.668196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.668196 (E_RNA) where: Base-Base interactions energy: -259.005 where: short stacking energy: -126.196 Base-Backbone interact. energy: 1.102 local terms energy: -175.764446 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -25.829 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: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -347.987744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.987744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.987744 (E_RNA) where: Base-Base interactions energy: -184.646 where: short stacking energy: -117.269 Base-Backbone interact. energy: 1.809 local terms energy: -165.150625 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -27.787 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: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -233.126491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.126491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.126491 (E_RNA) where: Base-Base interactions energy: -96.731 where: short stacking energy: -83.719 Base-Backbone interact. energy: -0.442 local terms energy: -135.953192 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -1.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -207.861235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.861235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.861235 (E_RNA) where: Base-Base interactions energy: -83.664 where: short stacking energy: -60.782 Base-Backbone interact. energy: -0.019 local terms energy: -124.178922 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -1.746 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: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -729.225459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.225459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.225459 (E_RNA) where: Base-Base interactions energy: -502.610 where: short stacking energy: -220.623 Base-Backbone interact. energy: -1.742 local terms energy: -224.872840 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -54.172 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -679.049364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.049364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.049364 (E_RNA) where: Base-Base interactions energy: -448.763 where: short stacking energy: -201.831 Base-Backbone interact. energy: 1.279 local terms energy: -231.565959 where: bonds (distance) C4'-P energy: -50.526 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -52.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -645.704623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.704623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.704623 (E_RNA) where: Base-Base interactions energy: -430.862 where: short stacking energy: -197.687 Base-Backbone interact. energy: -0.390 local terms energy: -214.451895 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -55.084 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: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -606.906271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.906271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.906271 (E_RNA) where: Base-Base interactions energy: -402.383 where: short stacking energy: -182.738 Base-Backbone interact. energy: 1.777 local terms energy: -206.299700 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -51.183 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: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -575.000949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.000949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.000949 (E_RNA) where: Base-Base interactions energy: -362.427 where: short stacking energy: -187.779 Base-Backbone interact. energy: -0.077 local terms energy: -212.496984 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -31.339 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: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -470.148052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.148052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.148052 (E_RNA) where: Base-Base interactions energy: -305.454 where: short stacking energy: -143.782 Base-Backbone interact. energy: 0.065 local terms energy: -164.758515 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -24.111 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: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -469.615675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.615675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.615675 (E_RNA) where: Base-Base interactions energy: -265.265 where: short stacking energy: -145.233 Base-Backbone interact. energy: -0.088 local terms energy: -204.263199 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -36.258 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: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -352.297873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.297873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.297873 (E_RNA) where: Base-Base interactions energy: -200.022 where: short stacking energy: -116.271 Base-Backbone interact. energy: -1.355 local terms energy: -150.920377 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -15.063 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: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -206.097226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.097226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.097226 (E_RNA) where: Base-Base interactions energy: -65.717 where: short stacking energy: -62.668 Base-Backbone interact. energy: -0.509 local terms energy: -139.870590 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: 0.982 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: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -212.999119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.999119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.999119 (E_RNA) where: Base-Base interactions energy: -99.958 where: short stacking energy: -62.998 Base-Backbone interact. energy: 2.966 local terms energy: -116.007486 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: 3.259 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: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -739.629111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.629111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.629111 (E_RNA) where: Base-Base interactions energy: -509.499 where: short stacking energy: -221.102 Base-Backbone interact. energy: -0.374 local terms energy: -229.756218 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -36.639 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: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -673.131050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.131050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.131050 (E_RNA) where: Base-Base interactions energy: -458.398 where: short stacking energy: -199.321 Base-Backbone interact. energy: -0.249 local terms energy: -214.483774 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -48.374 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: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -632.534477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.534477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.534477 (E_RNA) where: Base-Base interactions energy: -403.987 where: short stacking energy: -200.797 Base-Backbone interact. energy: -0.432 local terms energy: -228.115326 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -56.232 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: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -618.495460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.495460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.495460 (E_RNA) where: Base-Base interactions energy: -411.848 where: short stacking energy: -191.850 Base-Backbone interact. energy: -0.586 local terms energy: -206.061465 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -32.208 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: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -564.832663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.832663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.832663 (E_RNA) where: Base-Base interactions energy: -362.757 where: short stacking energy: -183.177 Base-Backbone interact. energy: -0.742 local terms energy: -201.333632 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -44.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -463.380135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.380135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.380135 (E_RNA) where: Base-Base interactions energy: -290.761 where: short stacking energy: -132.046 Base-Backbone interact. energy: -0.506 local terms energy: -172.112666 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -24.209 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: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -450.923860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.923860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.923860 (E_RNA) where: Base-Base interactions energy: -267.079 where: short stacking energy: -137.176 Base-Backbone interact. energy: -0.929 local terms energy: -182.916290 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -25.735 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: 17 Temperature: 1.250000 Total energy: -343.775255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.775255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.775255 (E_RNA) where: Base-Base interactions energy: -182.590 where: short stacking energy: -103.617 Base-Backbone interact. energy: 0.982 local terms energy: -162.167813 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -12.627 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: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -228.982782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.982782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.982782 (E_RNA) where: Base-Base interactions energy: -80.579 where: short stacking energy: -60.361 Base-Backbone interact. energy: 0.228 local terms energy: -148.631379 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -7.480 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: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -211.240150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.240150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.240150 (E_RNA) where: Base-Base interactions energy: -82.437 where: short stacking energy: -57.346 Base-Backbone interact. energy: 3.841 local terms energy: -132.643603 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: 5.975 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: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -724.546345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.546345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.546345 (E_RNA) where: Base-Base interactions energy: -485.011 where: short stacking energy: -204.108 Base-Backbone interact. energy: 0.828 local terms energy: -240.363023 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -54.530 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: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -681.900520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.900520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.900520 (E_RNA) where: Base-Base interactions energy: -468.359 where: short stacking energy: -192.471 Base-Backbone interact. energy: -1.989 local terms energy: -211.552261 where: bonds (distance) C4'-P energy: -48.980 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -39.597 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: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -648.910404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.910404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.910404 (E_RNA) where: Base-Base interactions energy: -424.431 where: short stacking energy: -202.596 Base-Backbone interact. energy: -1.391 local terms energy: -223.088757 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -58.102 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: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -661.510556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.510556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.510556 (E_RNA) where: Base-Base interactions energy: -436.790 where: short stacking energy: -195.613 Base-Backbone interact. energy: 0.235 local terms energy: -224.954880 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -59.141 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: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -560.992892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.992892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.992892 (E_RNA) where: Base-Base interactions energy: -351.438 where: short stacking energy: -168.951 Base-Backbone interact. energy: -1.164 local terms energy: -208.390677 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -41.047 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: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -453.600946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.600946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.600946 (E_RNA) where: Base-Base interactions energy: -258.592 where: short stacking energy: -134.985 Base-Backbone interact. energy: 4.244 local terms energy: -199.252454 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -30.935 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: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -432.979995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.979995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.979995 (E_RNA) where: Base-Base interactions energy: -261.707 where: short stacking energy: -128.927 Base-Backbone interact. energy: -0.687 local terms energy: -170.586164 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -26.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -313.644306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.644306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.644306 (E_RNA) where: Base-Base interactions energy: -176.649 where: short stacking energy: -102.861 Base-Backbone interact. energy: -0.656 local terms energy: -136.339994 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -5.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -237.821771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.821771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.821771 (E_RNA) where: Base-Base interactions energy: -96.612 where: short stacking energy: -81.293 Base-Backbone interact. energy: -0.607 local terms energy: -140.602455 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -3.976 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: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -233.859739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.859739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.859739 (E_RNA) where: Base-Base interactions energy: -102.094 where: short stacking energy: -73.884 Base-Backbone interact. energy: -0.569 local terms energy: -131.196448 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -4.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -729.503001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.503001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.503001 (E_RNA) where: Base-Base interactions energy: -495.881 where: short stacking energy: -225.794 Base-Backbone interact. energy: -0.514 local terms energy: -233.107731 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -57.001 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: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -685.266188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.266188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.266188 (E_RNA) where: Base-Base interactions energy: -458.324 where: short stacking energy: -203.527 Base-Backbone interact. energy: 0.316 local terms energy: -227.258272 where: bonds (distance) C4'-P energy: -54.539 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -47.823 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: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -649.702142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.702142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.702142 (E_RNA) where: Base-Base interactions energy: -430.777 where: short stacking energy: -189.481 Base-Backbone interact. energy: -1.399 local terms energy: -217.526308 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -49.090 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -51.396 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: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -633.132334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.132334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.132334 (E_RNA) where: Base-Base interactions energy: -414.417 where: short stacking energy: -190.293 Base-Backbone interact. energy: -1.185 local terms energy: -217.530560 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -50.598 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: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -569.016052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.016052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.016052 (E_RNA) where: Base-Base interactions energy: -343.697 where: short stacking energy: -191.781 Base-Backbone interact. energy: -0.100 local terms energy: -225.218779 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -52.608 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: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -486.896445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.896445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.896445 (E_RNA) where: Base-Base interactions energy: -299.838 where: short stacking energy: -137.621 Base-Backbone interact. energy: -1.774 local terms energy: -185.284073 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -24.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -420.848280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.848280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.848280 (E_RNA) where: Base-Base interactions energy: -254.217 where: short stacking energy: -107.590 Base-Backbone interact. energy: 0.513 local terms energy: -167.144180 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -11.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -319.660598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.660598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.660598 (E_RNA) where: Base-Base interactions energy: -163.645 where: short stacking energy: -111.483 Base-Backbone interact. energy: 1.105 local terms energy: -157.120764 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -16.434 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: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -239.710318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.710318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.710318 (E_RNA) where: Base-Base interactions energy: -105.263 where: short stacking energy: -83.658 Base-Backbone interact. energy: 0.336 local terms energy: -134.783251 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -4.069 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: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -202.314713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.314713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.314713 (E_RNA) where: Base-Base interactions energy: -63.163 where: short stacking energy: -42.848 Base-Backbone interact. energy: -0.255 local terms energy: -138.896639 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -1.467 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: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -727.936108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.936108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.936108 (E_RNA) where: Base-Base interactions energy: -501.667 where: short stacking energy: -197.111 Base-Backbone interact. energy: -2.079 local terms energy: -224.190330 where: bonds (distance) C4'-P energy: -51.103 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -28.423 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: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -695.496051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.496051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.496051 (E_RNA) where: Base-Base interactions energy: -463.664 where: short stacking energy: -191.712 Base-Backbone interact. energy: 0.590 local terms energy: -232.422135 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -50.357 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: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -648.555138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.555138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.555138 (E_RNA) where: Base-Base interactions energy: -426.034 where: short stacking energy: -192.323 Base-Backbone interact. energy: -1.288 local terms energy: -221.233795 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -643.370640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.370640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.370640 (E_RNA) where: Base-Base interactions energy: -448.278 where: short stacking energy: -196.310 Base-Backbone interact. energy: -2.153 local terms energy: -192.939962 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -50.568 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: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -551.823553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.823553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.823553 (E_RNA) where: Base-Base interactions energy: -345.552 where: short stacking energy: -181.973 Base-Backbone interact. energy: 0.180 local terms energy: -206.452249 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -29.898 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: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -493.934101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.934101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.934101 (E_RNA) where: Base-Base interactions energy: -321.843 where: short stacking energy: -137.929 Base-Backbone interact. energy: -0.400 local terms energy: -171.691496 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -23.201 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: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -451.071616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.071616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.071616 (E_RNA) where: Base-Base interactions energy: -288.908 where: short stacking energy: -133.169 Base-Backbone interact. energy: 0.861 local terms energy: -163.024246 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -29.887 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: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -374.999863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.999863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.999863 (E_RNA) where: Base-Base interactions energy: -205.500 where: short stacking energy: -112.336 Base-Backbone interact. energy: -0.940 local terms energy: -168.559657 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -20.121 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: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -225.267130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.267130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.267130 (E_RNA) where: Base-Base interactions energy: -66.982 where: short stacking energy: -61.594 Base-Backbone interact. energy: -1.352 local terms energy: -156.933094 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -6.550 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: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -195.118802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.118802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.118802 (E_RNA) where: Base-Base interactions energy: -68.145 where: short stacking energy: -54.146 Base-Backbone interact. energy: -1.110 local terms energy: -125.864147 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: 9.549 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: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -735.185410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.185410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.185410 (E_RNA) where: Base-Base interactions energy: -507.917 where: short stacking energy: -205.054 Base-Backbone interact. energy: 0.887 local terms energy: -228.155524 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -52.934 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: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -716.260873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.260873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.260873 (E_RNA) where: Base-Base interactions energy: -497.478 where: short stacking energy: -204.651 Base-Backbone interact. energy: -2.274 local terms energy: -216.508761 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -31.764 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -674.580811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.580811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.580811 (E_RNA) where: Base-Base interactions energy: -455.529 where: short stacking energy: -210.614 Base-Backbone interact. energy: -0.502 local terms energy: -218.549137 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -53.648 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: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -652.241354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.241354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.241354 (E_RNA) where: Base-Base interactions energy: -428.336 where: short stacking energy: -190.792 Base-Backbone interact. energy: -2.154 local terms energy: -221.751084 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -51.883 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: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -566.712288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.712288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.712288 (E_RNA) where: Base-Base interactions energy: -356.390 where: short stacking energy: -176.799 Base-Backbone interact. energy: -0.284 local terms energy: -210.038149 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -46.834 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: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -527.774614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.774614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.774614 (E_RNA) where: Base-Base interactions energy: -326.858 where: short stacking energy: -174.361 Base-Backbone interact. energy: 1.710 local terms energy: -202.625960 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -50.547 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: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -510.816434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.816434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.816434 (E_RNA) where: Base-Base interactions energy: -343.540 where: short stacking energy: -129.150 Base-Backbone interact. energy: 7.143 local terms energy: -174.418828 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -39.017 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -21.055 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: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -445.694385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.694385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.694385 (E_RNA) where: Base-Base interactions energy: -283.435 where: short stacking energy: -125.863 Base-Backbone interact. energy: 0.737 local terms energy: -162.996543 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -21.747 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: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -219.420490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.420490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.420490 (E_RNA) where: Base-Base interactions energy: -85.227 where: short stacking energy: -72.986 Base-Backbone interact. energy: -0.250 local terms energy: -133.943645 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -0.599 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: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -194.170098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.170098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.170098 (E_RNA) where: Base-Base interactions energy: -74.317 where: short stacking energy: -56.470 Base-Backbone interact. energy: 1.391 local terms energy: -121.244824 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: 8.669 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: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -753.410481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.410481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.410481 (E_RNA) where: Base-Base interactions energy: -533.999 where: short stacking energy: -211.847 Base-Backbone interact. energy: 0.915 local terms energy: -220.327062 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -50.066 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: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -713.954656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.954656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.954656 (E_RNA) where: Base-Base interactions energy: -490.290 where: short stacking energy: -194.630 Base-Backbone interact. energy: -1.531 local terms energy: -222.133103 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -640.963090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.963090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.963090 (E_RNA) where: Base-Base interactions energy: -422.222 where: short stacking energy: -185.687 Base-Backbone interact. energy: -1.417 local terms energy: -217.323932 where: bonds (distance) C4'-P energy: -50.137 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -629.154333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.154333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.154333 (E_RNA) where: Base-Base interactions energy: -403.236 where: short stacking energy: -179.658 Base-Backbone interact. energy: 0.517 local terms energy: -226.436010 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -53.336 flat angles P-C4'-P energy: -31.534 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: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -535.893194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.893194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.893194 (E_RNA) where: Base-Base interactions energy: -345.496 where: short stacking energy: -141.941 Base-Backbone interact. energy: -0.210 local terms energy: -190.187190 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -39.993 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: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -537.845263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.845263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.845263 (E_RNA) where: Base-Base interactions energy: -341.052 where: short stacking energy: -166.126 Base-Backbone interact. energy: -0.543 local terms energy: -196.250566 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -36.533 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: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -494.286821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.286821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.286821 (E_RNA) where: Base-Base interactions energy: -319.851 where: short stacking energy: -152.206 Base-Backbone interact. energy: -2.259 local terms energy: -172.177033 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -22.600 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: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -487.618690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.618690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.618690 (E_RNA) where: Base-Base interactions energy: -323.362 where: short stacking energy: -135.718 Base-Backbone interact. energy: -0.545 local terms energy: -163.712362 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -229.047105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.047105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.047105 (E_RNA) where: Base-Base interactions energy: -96.895 where: short stacking energy: -70.602 Base-Backbone interact. energy: 0.128 local terms energy: -132.280414 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -21.559 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: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -212.067849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.067849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.067849 (E_RNA) where: Base-Base interactions energy: -65.412 where: short stacking energy: -53.868 Base-Backbone interact. energy: -0.293 local terms energy: -146.362652 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: 1.549 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: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -781.754614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.754614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.754614 (E_RNA) where: Base-Base interactions energy: -547.477 where: short stacking energy: -221.421 Base-Backbone interact. energy: -1.213 local terms energy: -233.063813 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -55.400 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -50.529 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: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -713.427087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.427087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.427087 (E_RNA) where: Base-Base interactions energy: -485.692 where: short stacking energy: -202.515 Base-Backbone interact. energy: 0.430 local terms energy: -228.164941 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -53.014 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: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -646.930433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.930433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.930433 (E_RNA) where: Base-Base interactions energy: -419.940 where: short stacking energy: -194.739 Base-Backbone interact. energy: 0.983 local terms energy: -227.973106 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -38.162 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: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -653.746405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.746405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.746405 (E_RNA) where: Base-Base interactions energy: -433.069 where: short stacking energy: -193.377 Base-Backbone interact. energy: -1.736 local terms energy: -218.942204 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -49.715 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: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -564.755937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.755937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.755937 (E_RNA) where: Base-Base interactions energy: -364.731 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.282 local terms energy: -199.742636 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -544.452888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.452888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.452888 (E_RNA) where: Base-Base interactions energy: -352.136 where: short stacking energy: -173.945 Base-Backbone interact. energy: 1.635 local terms energy: -193.952044 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -452.652633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.652633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.652633 (E_RNA) where: Base-Base interactions energy: -270.322 where: short stacking energy: -130.516 Base-Backbone interact. energy: -0.453 local terms energy: -181.877648 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -488.107379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.107379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.107379 (E_RNA) where: Base-Base interactions energy: -319.740 where: short stacking energy: -127.296 Base-Backbone interact. energy: -0.178 local terms energy: -168.190084 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -27.764 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: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -239.274359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.274359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.274359 (E_RNA) where: Base-Base interactions energy: -109.986 where: short stacking energy: -67.179 Base-Backbone interact. energy: 1.826 local terms energy: -131.114209 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -16.992 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: 23 Temperature: 1.350000 Total energy: -238.966849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.966849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.966849 (E_RNA) where: Base-Base interactions energy: -110.576 where: short stacking energy: -68.773 Base-Backbone interact. energy: -0.556 local terms energy: -127.835157 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: 7.426 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: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -776.670370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.670370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.670370 (E_RNA) where: Base-Base interactions energy: -535.210 where: short stacking energy: -215.974 Base-Backbone interact. energy: -1.043 local terms energy: -240.417308 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -54.142 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: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -717.927347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.927347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.927347 (E_RNA) where: Base-Base interactions energy: -491.619 where: short stacking energy: -200.968 Base-Backbone interact. energy: -0.036 local terms energy: -226.272826 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -52.156 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -51.648 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: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -670.783008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.783008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.783008 (E_RNA) where: Base-Base interactions energy: -448.949 where: short stacking energy: -202.157 Base-Backbone interact. energy: -0.310 local terms energy: -221.523782 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -57.490 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: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -623.364611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.364611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.364611 (E_RNA) where: Base-Base interactions energy: -423.222 where: short stacking energy: -174.677 Base-Backbone interact. energy: -1.179 local terms energy: -198.964054 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -38.025 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: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -604.196391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.196391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.196391 (E_RNA) where: Base-Base interactions energy: -397.209 where: short stacking energy: -181.424 Base-Backbone interact. energy: -0.267 local terms energy: -206.721088 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -43.230 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: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -530.718867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.718867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.718867 (E_RNA) where: Base-Base interactions energy: -316.148 where: short stacking energy: -146.344 Base-Backbone interact. energy: -0.528 local terms energy: -214.042135 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -42.108 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: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -531.973696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.973696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.973696 (E_RNA) where: Base-Base interactions energy: -333.762 where: short stacking energy: -151.983 Base-Backbone interact. energy: -0.880 local terms energy: -197.332116 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -49.983 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -33.106 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: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -442.378499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.378499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.378499 (E_RNA) where: Base-Base interactions energy: -272.607 where: short stacking energy: -134.368 Base-Backbone interact. energy: -0.090 local terms energy: -169.681092 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -26.690 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: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -216.451793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.451793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.451793 (E_RNA) where: Base-Base interactions energy: -84.043 where: short stacking energy: -73.338 Base-Backbone interact. energy: 0.311 local terms energy: -132.719604 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: 5.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -206.594858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.594858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.594858 (E_RNA) where: Base-Base interactions energy: -80.828 where: short stacking energy: -68.482 Base-Backbone interact. energy: 1.993 local terms energy: -127.760180 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: 3.020 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: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -776.286617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.286617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.286617 (E_RNA) where: Base-Base interactions energy: -542.203 where: short stacking energy: -211.295 Base-Backbone interact. energy: -1.660 local terms energy: -232.423900 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -54.465 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: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -707.782267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.782267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.782267 (E_RNA) where: Base-Base interactions energy: -492.671 where: short stacking energy: -199.531 Base-Backbone interact. energy: -0.846 local terms energy: -214.265080 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -700.937846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.937846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.937846 (E_RNA) where: Base-Base interactions energy: -464.548 where: short stacking energy: -208.544 Base-Backbone interact. energy: 0.731 local terms energy: -237.121099 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -40.109 tors. eta vs tors. theta energy: -56.293 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: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -647.313533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.313533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.313533 (E_RNA) where: Base-Base interactions energy: -422.317 where: short stacking energy: -206.271 Base-Backbone interact. energy: -0.353 local terms energy: -224.643250 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -62.000 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: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -616.063828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.063828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.063828 (E_RNA) where: Base-Base interactions energy: -399.581 where: short stacking energy: -194.113 Base-Backbone interact. energy: 0.997 local terms energy: -217.479813 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -55.673 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: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -557.762816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.762816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.762816 (E_RNA) where: Base-Base interactions energy: -367.838 where: short stacking energy: -172.658 Base-Backbone interact. energy: 1.154 local terms energy: -191.079279 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -49.662 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: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -534.287373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.287373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.287373 (E_RNA) where: Base-Base interactions energy: -335.534 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.907 local terms energy: -197.846259 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -31.444 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: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -413.148381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.148381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.148381 (E_RNA) where: Base-Base interactions energy: -226.420 where: short stacking energy: -108.012 Base-Backbone interact. energy: -1.318 local terms energy: -185.410867 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -22.020 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: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -216.242631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.242631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.242631 (E_RNA) where: Base-Base interactions energy: -64.332 where: short stacking energy: -46.332 Base-Backbone interact. energy: -1.004 local terms energy: -150.905872 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: 1.592 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: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -234.299882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.299882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.299882 (E_RNA) where: Base-Base interactions energy: -86.412 where: short stacking energy: -67.860 Base-Backbone interact. energy: 1.937 local terms energy: -149.825046 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -52.936 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -9.398 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: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -786.049274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.049274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.049274 (E_RNA) where: Base-Base interactions energy: -562.927 where: short stacking energy: -222.092 Base-Backbone interact. energy: 3.314 local terms energy: -226.436173 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -46.228 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -55.160 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: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -712.914299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.914299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.914299 (E_RNA) where: Base-Base interactions energy: -484.574 where: short stacking energy: -193.949 Base-Backbone interact. energy: -1.454 local terms energy: -226.886690 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -55.061 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: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -687.503852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.503852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.503852 (E_RNA) where: Base-Base interactions energy: -448.865 where: short stacking energy: -231.006 Base-Backbone interact. energy: -0.053 local terms energy: -238.585546 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -55.063 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -61.305 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: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -659.552737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.552737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.552737 (E_RNA) where: Base-Base interactions energy: -439.849 where: short stacking energy: -190.804 Base-Backbone interact. energy: -1.226 local terms energy: -218.477386 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -49.508 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: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -610.738485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.738485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.738485 (E_RNA) where: Base-Base interactions energy: -391.840 where: short stacking energy: -173.155 Base-Backbone interact. energy: -0.446 local terms energy: -218.452845 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -40.317 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: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -591.039432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.039432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.039432 (E_RNA) where: Base-Base interactions energy: -396.394 where: short stacking energy: -175.718 Base-Backbone interact. energy: 0.684 local terms energy: -195.330240 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -48.962 flat angles P-C4'-P energy: -24.469 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -488.947072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.947072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.947072 (E_RNA) where: Base-Base interactions energy: -326.417 where: short stacking energy: -132.899 Base-Backbone interact. energy: -1.833 local terms energy: -160.696420 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -28.483 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: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -444.902663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.902663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.902663 (E_RNA) where: Base-Base interactions energy: -272.252 where: short stacking energy: -119.312 Base-Backbone interact. energy: -0.494 local terms energy: -172.157037 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -20.425 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: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -226.153598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.153598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.153598 (E_RNA) where: Base-Base interactions energy: -84.849 where: short stacking energy: -62.642 Base-Backbone interact. energy: -0.633 local terms energy: -140.671583 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -2.265 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: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -216.943031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.943031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.943031 (E_RNA) where: Base-Base interactions energy: -82.435 where: short stacking energy: -62.126 Base-Backbone interact. energy: -0.986 local terms energy: -133.521933 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: 4.721 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: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -759.844303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.844303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.844303 (E_RNA) where: Base-Base interactions energy: -534.462 where: short stacking energy: -224.930 Base-Backbone interact. energy: -1.358 local terms energy: -224.024785 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -53.379 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: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -726.583075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.583075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.583075 (E_RNA) where: Base-Base interactions energy: -498.669 where: short stacking energy: -189.214 Base-Backbone interact. energy: 0.135 local terms energy: -228.049392 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -50.971 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -36.819 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -702.900378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.900378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.900378 (E_RNA) where: Base-Base interactions energy: -461.736 where: short stacking energy: -235.498 Base-Backbone interact. energy: -0.276 local terms energy: -240.889030 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -36.658 tors. eta vs tors. theta energy: -70.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -656.779717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.779717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.779717 (E_RNA) where: Base-Base interactions energy: -436.456 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.518 local terms energy: -219.805635 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -34.863 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -619.245935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.245935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.245935 (E_RNA) where: Base-Base interactions energy: -414.455 where: short stacking energy: -172.486 Base-Backbone interact. energy: -0.753 local terms energy: -204.037732 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -45.032 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: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -496.559487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.559487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.559487 (E_RNA) where: Base-Base interactions energy: -326.819 where: short stacking energy: -147.039 Base-Backbone interact. energy: 1.294 local terms energy: -171.034686 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -35.251 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: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -560.311965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.311965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.311965 (E_RNA) where: Base-Base interactions energy: -375.243 where: short stacking energy: -170.851 Base-Backbone interact. energy: 2.600 local terms energy: -187.668152 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -40.396 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: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -458.187356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.187356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.187356 (E_RNA) where: Base-Base interactions energy: -296.237 where: short stacking energy: -144.243 Base-Backbone interact. energy: -2.485 local terms energy: -159.464831 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -29.826 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: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -241.552980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.552980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.552980 (E_RNA) where: Base-Base interactions energy: -108.481 where: short stacking energy: -61.000 Base-Backbone interact. energy: -1.649 local terms energy: -131.423254 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: 6.635 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: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -219.586698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.586698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.586698 (E_RNA) where: Base-Base interactions energy: -105.409 where: short stacking energy: -65.561 Base-Backbone interact. energy: -1.572 local terms energy: -112.606451 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: 7.717 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: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -754.421825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.421825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.421825 (E_RNA) where: Base-Base interactions energy: -528.595 where: short stacking energy: -217.088 Base-Backbone interact. energy: -0.725 local terms energy: -225.101549 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -54.810 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: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -723.572761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.572761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.572761 (E_RNA) where: Base-Base interactions energy: -500.416 where: short stacking energy: -198.700 Base-Backbone interact. energy: -0.041 local terms energy: -223.115127 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -51.276 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: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -704.143742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.143742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.143742 (E_RNA) where: Base-Base interactions energy: -477.583 where: short stacking energy: -211.498 Base-Backbone interact. energy: -2.627 local terms energy: -223.934128 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -55.254 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -59.664 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: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -642.837339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.837339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.837339 (E_RNA) where: Base-Base interactions energy: -417.436 where: short stacking energy: -209.144 Base-Backbone interact. energy: 0.237 local terms energy: -225.638860 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -34.639 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: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -619.240024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.240024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.240024 (E_RNA) where: Base-Base interactions energy: -416.560 where: short stacking energy: -171.405 Base-Backbone interact. energy: -0.888 local terms energy: -201.791732 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -45.027 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: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -518.135214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.135214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.135214 (E_RNA) where: Base-Base interactions energy: -332.138 where: short stacking energy: -148.609 Base-Backbone interact. energy: -0.247 local terms energy: -185.749975 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -33.804 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: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -484.329273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.329273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.329273 (E_RNA) where: Base-Base interactions energy: -306.834 where: short stacking energy: -136.625 Base-Backbone interact. energy: 2.529 local terms energy: -180.024888 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -32.811 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: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -506.945336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.945336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.945336 (E_RNA) where: Base-Base interactions energy: -348.674 where: short stacking energy: -141.149 Base-Backbone interact. energy: -0.365 local terms energy: -157.905454 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -306.578641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.578641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.578641 (E_RNA) where: Base-Base interactions energy: -159.036 where: short stacking energy: -90.599 Base-Backbone interact. energy: -1.018 local terms energy: -146.524436 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -4.389 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: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -225.763578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.763578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.763578 (E_RNA) where: Base-Base interactions energy: -94.735 where: short stacking energy: -88.457 Base-Backbone interact. energy: 6.819 local terms energy: -137.847715 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -10.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -781.066337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.066337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.066337 (E_RNA) where: Base-Base interactions energy: -550.478 where: short stacking energy: -219.051 Base-Backbone interact. energy: 0.117 local terms energy: -230.705408 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -53.171 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -53.779 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: 29 Temperature: 0.950000 Total energy: -717.388133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.388133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.388133 (E_RNA) where: Base-Base interactions energy: -493.108 where: short stacking energy: -192.882 Base-Backbone interact. energy: 0.691 local terms energy: -224.971092 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -52.824 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: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -702.717818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.717818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.717818 (E_RNA) where: Base-Base interactions energy: -474.026 where: short stacking energy: -193.420 Base-Backbone interact. energy: -0.090 local terms energy: -228.601996 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -49.285 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: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -622.694611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.694611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.694611 (E_RNA) where: Base-Base interactions energy: -413.793 where: short stacking energy: -206.954 Base-Backbone interact. energy: -0.451 local terms energy: -208.450509 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -54.573 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: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -612.423060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.423060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.423060 (E_RNA) where: Base-Base interactions energy: -396.887 where: short stacking energy: -181.674 Base-Backbone interact. energy: -3.122 local terms energy: -212.414728 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -49.817 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: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -540.001374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.001374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.001374 (E_RNA) where: Base-Base interactions energy: -341.341 where: short stacking energy: -154.972 Base-Backbone interact. energy: -0.863 local terms energy: -197.797204 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -34.234 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: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -493.693642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.693642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.693642 (E_RNA) where: Base-Base interactions energy: -307.300 where: short stacking energy: -129.661 Base-Backbone interact. energy: -0.607 local terms energy: -185.786829 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -34.730 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: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -503.915015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.915015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.915015 (E_RNA) where: Base-Base interactions energy: -329.034 where: short stacking energy: -155.600 Base-Backbone interact. energy: 1.102 local terms energy: -175.983229 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -33.313 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: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -317.474698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.474698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.474698 (E_RNA) where: Base-Base interactions energy: -177.769 where: short stacking energy: -93.113 Base-Backbone interact. energy: -1.514 local terms energy: -138.191036 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -4.321 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: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -206.419003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.419003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.419003 (E_RNA) where: Base-Base interactions energy: -73.689 where: short stacking energy: -72.882 Base-Backbone interact. energy: -0.120 local terms energy: -132.610181 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -0.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -779.769413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.769413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.769413 (E_RNA) where: Base-Base interactions energy: -544.850 where: short stacking energy: -215.395 Base-Backbone interact. energy: -1.178 local terms energy: -233.740895 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -55.267 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: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -717.138369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.138369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.138369 (E_RNA) where: Base-Base interactions energy: -488.662 where: short stacking energy: -198.988 Base-Backbone interact. energy: 1.167 local terms energy: -229.643562 where: bonds (distance) C4'-P energy: -53.375 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -705.500861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.500861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.500861 (E_RNA) where: Base-Base interactions energy: -474.185 where: short stacking energy: -212.998 Base-Backbone interact. energy: 0.136 local terms energy: -231.452553 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -53.317 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: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -612.345204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.345204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.345204 (E_RNA) where: Base-Base interactions energy: -405.398 where: short stacking energy: -196.928 Base-Backbone interact. energy: -0.208 local terms energy: -206.739233 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -50.684 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -49.429 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: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -612.889800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.889800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.889800 (E_RNA) where: Base-Base interactions energy: -408.913 where: short stacking energy: -179.925 Base-Backbone interact. energy: -0.524 local terms energy: -203.452918 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -47.156 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: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -550.610502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.610502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.610502 (E_RNA) where: Base-Base interactions energy: -363.714 where: short stacking energy: -161.048 Base-Backbone interact. energy: -0.689 local terms energy: -186.207080 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -37.649 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: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -528.579456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.579456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.579456 (E_RNA) where: Base-Base interactions energy: -347.013 where: short stacking energy: -159.257 Base-Backbone interact. energy: 0.877 local terms energy: -182.443499 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -436.406495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.406495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.406495 (E_RNA) where: Base-Base interactions energy: -264.827 where: short stacking energy: -122.871 Base-Backbone interact. energy: -0.385 local terms energy: -171.193741 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -264.591925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.591925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.591925 (E_RNA) where: Base-Base interactions energy: -118.120 where: short stacking energy: -69.886 Base-Backbone interact. energy: -1.064 local terms energy: -145.408589 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -9.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -215.499313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.499313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.499313 (E_RNA) where: Base-Base interactions energy: -81.312 where: short stacking energy: -51.970 Base-Backbone interact. energy: -1.225 local terms energy: -132.962247 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: 6.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -774.974438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.974438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.974438 (E_RNA) where: Base-Base interactions energy: -544.272 where: short stacking energy: -205.685 Base-Backbone interact. energy: -0.971 local terms energy: -229.732053 where: bonds (distance) C4'-P energy: -50.019 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -49.074 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -49.223 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: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -728.988529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.988529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.988529 (E_RNA) where: Base-Base interactions energy: -510.188 where: short stacking energy: -218.568 Base-Backbone interact. energy: -1.459 local terms energy: -217.341269 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -54.917 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: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -688.994261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.994261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.994261 (E_RNA) where: Base-Base interactions energy: -469.485 where: short stacking energy: -202.955 Base-Backbone interact. energy: -2.288 local terms energy: -217.221474 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -629.575547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.575547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.575547 (E_RNA) where: Base-Base interactions energy: -422.074 where: short stacking energy: -194.919 Base-Backbone interact. energy: -0.341 local terms energy: -207.160023 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -25.997 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: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -631.988404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.988404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.988404 (E_RNA) where: Base-Base interactions energy: -430.271 where: short stacking energy: -182.870 Base-Backbone interact. energy: -0.087 local terms energy: -201.629959 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -49.462 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -45.224 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: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -540.832128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.832128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.832128 (E_RNA) where: Base-Base interactions energy: -339.231 where: short stacking energy: -150.609 Base-Backbone interact. energy: -1.982 local terms energy: -199.619442 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -48.204 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -31.667 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: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -535.804898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.804898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.804898 (E_RNA) where: Base-Base interactions energy: -358.672 where: short stacking energy: -140.046 Base-Backbone interact. energy: -1.366 local terms energy: -175.766395 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -24.352 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: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -482.737746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.737746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.737746 (E_RNA) where: Base-Base interactions energy: -299.193 where: short stacking energy: -117.115 Base-Backbone interact. energy: -0.357 local terms energy: -183.186997 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -211.511459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.511459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.511459 (E_RNA) where: Base-Base interactions energy: -74.138 where: short stacking energy: -70.380 Base-Backbone interact. energy: -0.551 local terms energy: -136.822458 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -2.833 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: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -200.079428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.079428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.079428 (E_RNA) where: Base-Base interactions energy: -71.469 where: short stacking energy: -62.124 Base-Backbone interact. energy: 0.811 local terms energy: -129.421565 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: 3.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -748.664021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.664021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.664021 (E_RNA) where: Base-Base interactions energy: -500.460 where: short stacking energy: -214.225 Base-Backbone interact. energy: -0.303 local terms energy: -247.901111 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -48.966 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -67.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -746.917811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.917811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.917811 (E_RNA) where: Base-Base interactions energy: -522.201 where: short stacking energy: -192.295 Base-Backbone interact. energy: -0.097 local terms energy: -224.620139 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -53.956 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: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -668.793369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.793369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.793369 (E_RNA) where: Base-Base interactions energy: -432.142 where: short stacking energy: -209.715 Base-Backbone interact. energy: -0.332 local terms energy: -236.318860 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -54.516 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -58.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -667.177797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.177797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.177797 (E_RNA) where: Base-Base interactions energy: -468.211 where: short stacking energy: -198.803 Base-Backbone interact. energy: 1.409 local terms energy: -200.375639 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -25.177 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: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -625.606618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.606618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.606618 (E_RNA) where: Base-Base interactions energy: -429.508 where: short stacking energy: -184.489 Base-Backbone interact. energy: -1.533 local terms energy: -194.565090 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -27.248 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: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -578.983136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.983136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.983136 (E_RNA) where: Base-Base interactions energy: -364.468 where: short stacking energy: -165.287 Base-Backbone interact. energy: -1.452 local terms energy: -213.062956 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -37.053 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -503.988139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.988139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.988139 (E_RNA) where: Base-Base interactions energy: -322.801 where: short stacking energy: -150.610 Base-Backbone interact. energy: -1.767 local terms energy: -179.420319 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -25.121 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: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -466.303978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.303978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.303978 (E_RNA) where: Base-Base interactions energy: -295.986 where: short stacking energy: -133.208 Base-Backbone interact. energy: -1.249 local terms energy: -169.068433 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -23.650 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: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -227.701919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.701919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.701919 (E_RNA) where: Base-Base interactions energy: -87.871 where: short stacking energy: -75.474 Base-Backbone interact. energy: -1.092 local terms energy: -138.738433 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -5.427 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: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -210.528554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.528554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.528554 (E_RNA) where: Base-Base interactions energy: -71.942 where: short stacking energy: -60.393 Base-Backbone interact. energy: -0.326 local terms energy: -138.260449 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: 3.000 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: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -752.336478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.336478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.336478 (E_RNA) where: Base-Base interactions energy: -516.519 where: short stacking energy: -225.351 Base-Backbone interact. energy: 6.469 local terms energy: -242.285641 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -66.973 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: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -742.056885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.056885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.056885 (E_RNA) where: Base-Base interactions energy: -508.084 where: short stacking energy: -199.741 Base-Backbone interact. energy: 0.328 local terms energy: -234.300812 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -641.257863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.257863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.257863 (E_RNA) where: Base-Base interactions energy: -422.841 where: short stacking energy: -209.672 Base-Backbone interact. energy: -0.593 local terms energy: -217.824424 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -47.740 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: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -634.707087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.707087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.707087 (E_RNA) where: Base-Base interactions energy: -418.784 where: short stacking energy: -195.487 Base-Backbone interact. energy: 1.578 local terms energy: -217.501390 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -54.134 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: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -624.258936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.258936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.258936 (E_RNA) where: Base-Base interactions energy: -415.445 where: short stacking energy: -165.027 Base-Backbone interact. energy: 0.050 local terms energy: -208.863503 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -45.384 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: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -542.989040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.989040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.989040 (E_RNA) where: Base-Base interactions energy: -351.543 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.128 local terms energy: -191.318003 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -41.417 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: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -485.672676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.672676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.672676 (E_RNA) where: Base-Base interactions energy: -310.943 where: short stacking energy: -139.850 Base-Backbone interact. energy: -0.745 local terms energy: -173.984669 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -29.314 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: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -483.616144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.616144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.616144 (E_RNA) where: Base-Base interactions energy: -303.224 where: short stacking energy: -151.309 Base-Backbone interact. energy: 5.054 local terms energy: -185.445594 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -27.275 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: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -220.881302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.881302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.881302 (E_RNA) where: Base-Base interactions energy: -97.255 where: short stacking energy: -73.296 Base-Backbone interact. energy: 1.655 local terms energy: -125.281345 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -2.477 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: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -201.428573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.428573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.428573 (E_RNA) where: Base-Base interactions energy: -63.730 where: short stacking energy: -41.403 Base-Backbone interact. energy: -0.879 local terms energy: -136.820262 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: 3.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -774.184111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.184111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.184111 (E_RNA) where: Base-Base interactions energy: -520.635 where: short stacking energy: -225.532 Base-Backbone interact. energy: -0.501 local terms energy: -253.047883 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -38.165 tors. eta vs tors. theta energy: -65.225 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: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -761.583833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.583833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.583833 (E_RNA) where: Base-Base interactions energy: -533.679 where: short stacking energy: -221.094 Base-Backbone interact. energy: -1.798 local terms energy: -226.107102 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -54.762 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: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -648.896180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.896180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.896180 (E_RNA) where: Base-Base interactions energy: -429.210 where: short stacking energy: -189.467 Base-Backbone interact. energy: -1.527 local terms energy: -218.159735 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -43.813 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: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -650.729898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.729898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.729898 (E_RNA) where: Base-Base interactions energy: -425.821 where: short stacking energy: -190.713 Base-Backbone interact. energy: -0.355 local terms energy: -224.553927 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -51.363 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -52.301 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: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -588.394712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.394712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.394712 (E_RNA) where: Base-Base interactions energy: -390.253 where: short stacking energy: -151.903 Base-Backbone interact. energy: -0.658 local terms energy: -197.484046 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -36.211 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: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -582.506283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.506283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.506283 (E_RNA) where: Base-Base interactions energy: -389.229 where: short stacking energy: -175.157 Base-Backbone interact. energy: -1.216 local terms energy: -192.060999 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -37.761 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: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -488.587375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.587375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.587375 (E_RNA) where: Base-Base interactions energy: -316.724 where: short stacking energy: -142.970 Base-Backbone interact. energy: -0.838 local terms energy: -171.025391 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -46.558 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -27.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -517.303363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.303363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.303363 (E_RNA) where: Base-Base interactions energy: -332.999 where: short stacking energy: -142.774 Base-Backbone interact. energy: -1.868 local terms energy: -182.436319 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -35.186 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: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -231.313837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.313837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.313837 (E_RNA) where: Base-Base interactions energy: -90.652 where: short stacking energy: -75.943 Base-Backbone interact. energy: 4.964 local terms energy: -145.625549 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -3.775 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: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -200.505172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.505172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.505172 (E_RNA) where: Base-Base interactions energy: -79.289 where: short stacking energy: -62.783 Base-Backbone interact. energy: 2.015 local terms energy: -123.231662 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: 3.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -746.924181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.924181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.924181 (E_RNA) where: Base-Base interactions energy: -513.015 where: short stacking energy: -224.607 Base-Backbone interact. energy: 1.665 local terms energy: -235.573357 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -66.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -759.259752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.259752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.259752 (E_RNA) where: Base-Base interactions energy: -543.018 where: short stacking energy: -228.423 Base-Backbone interact. energy: 0.628 local terms energy: -216.869407 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -56.353 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: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -641.381776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.381776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.381776 (E_RNA) where: Base-Base interactions energy: -431.032 where: short stacking energy: -190.805 Base-Backbone interact. energy: -0.131 local terms energy: -210.218766 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -41.451 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: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -645.650829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.650829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.650829 (E_RNA) where: Base-Base interactions energy: -429.852 where: short stacking energy: -196.116 Base-Backbone interact. energy: 1.409 local terms energy: -217.207732 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -52.790 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -53.124 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: 35 Temperature: 1.100000 Total energy: -609.510031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.510031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.510031 (E_RNA) where: Base-Base interactions energy: -389.016 where: short stacking energy: -168.979 Base-Backbone interact. energy: -1.496 local terms energy: -218.997817 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -52.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -581.742678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.742678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.742678 (E_RNA) where: Base-Base interactions energy: -390.666 where: short stacking energy: -179.331 Base-Backbone interact. energy: -0.708 local terms energy: -190.367968 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -42.156 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: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -529.609110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.609110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.609110 (E_RNA) where: Base-Base interactions energy: -343.036 where: short stacking energy: -165.110 Base-Backbone interact. energy: -1.362 local terms energy: -185.210359 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -39.436 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: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -528.099069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.099069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.099069 (E_RNA) where: Base-Base interactions energy: -338.201 where: short stacking energy: -151.163 Base-Backbone interact. energy: -0.753 local terms energy: -189.144486 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -40.401 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: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -220.738355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.738355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.738355 (E_RNA) where: Base-Base interactions energy: -87.875 where: short stacking energy: -73.087 Base-Backbone interact. energy: 1.528 local terms energy: -134.390997 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -3.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -200.001374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.001374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.001374 (E_RNA) where: Base-Base interactions energy: -78.750 where: short stacking energy: -56.835 Base-Backbone interact. energy: -1.039 local terms energy: -120.212215 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: 20.392 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: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -777.079240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.079240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.079240 (E_RNA) where: Base-Base interactions energy: -541.610 where: short stacking energy: -226.479 Base-Backbone interact. energy: -0.142 local terms energy: -235.327008 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -54.037 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -58.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -723.182692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.182692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.182692 (E_RNA) where: Base-Base interactions energy: -491.956 where: short stacking energy: -202.640 Base-Backbone interact. energy: 0.628 local terms energy: -231.855123 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -59.148 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -54.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -690.030886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.030886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.030886 (E_RNA) where: Base-Base interactions energy: -451.258 where: short stacking energy: -214.430 Base-Backbone interact. energy: -0.222 local terms energy: -238.550907 where: bonds (distance) C4'-P energy: -50.275 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -56.801 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: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -665.179500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.179500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.179500 (E_RNA) where: Base-Base interactions energy: -450.486 where: short stacking energy: -195.174 Base-Backbone interact. energy: -1.725 local terms energy: -212.968699 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -27.497 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: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -642.461148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.461148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.461148 (E_RNA) where: Base-Base interactions energy: -433.730 where: short stacking energy: -210.171 Base-Backbone interact. energy: -0.227 local terms energy: -208.503875 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -54.793 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: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -540.713981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.713981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.713981 (E_RNA) where: Base-Base interactions energy: -357.355 where: short stacking energy: -153.384 Base-Backbone interact. energy: -0.824 local terms energy: -182.534573 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -33.587 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: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -543.569649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.569649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.569649 (E_RNA) where: Base-Base interactions energy: -367.573 where: short stacking energy: -158.488 Base-Backbone interact. energy: -0.460 local terms energy: -175.536898 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -499.695154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.695154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.695154 (E_RNA) where: Base-Base interactions energy: -315.642 where: short stacking energy: -149.650 Base-Backbone interact. energy: -0.181 local terms energy: -183.872901 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -32.511 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: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -214.460904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.460904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.460904 (E_RNA) where: Base-Base interactions energy: -58.887 where: short stacking energy: -57.337 Base-Backbone interact. energy: -0.487 local terms energy: -155.087652 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -4.713 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: 36 Temperature: 1.350000 Total energy: -202.106250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.106250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.106250 (E_RNA) where: Base-Base interactions energy: -96.643 where: short stacking energy: -80.482 Base-Backbone interact. energy: -1.692 local terms energy: -103.771166 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -1.117 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: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -779.761021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.761021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.761021 (E_RNA) where: Base-Base interactions energy: -546.627 where: short stacking energy: -212.585 Base-Backbone interact. energy: -0.593 local terms energy: -232.541344 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -58.637 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: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -705.931217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.931217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.931217 (E_RNA) where: Base-Base interactions energy: -460.892 where: short stacking energy: -188.767 Base-Backbone interact. energy: 0.102 local terms energy: -245.141609 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -54.348 flat angles P-C4'-P energy: -40.219 tors. eta vs tors. theta energy: -55.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -684.691632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.691632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.691632 (E_RNA) where: Base-Base interactions energy: -444.929 where: short stacking energy: -202.543 Base-Backbone interact. energy: -0.397 local terms energy: -239.365262 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -63.399 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: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -676.537003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.537003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.537003 (E_RNA) where: Base-Base interactions energy: -454.205 where: short stacking energy: -200.695 Base-Backbone interact. energy: -0.412 local terms energy: -221.920042 where: bonds (distance) C4'-P energy: -49.430 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -33.712 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: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -630.556614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.556614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.556614 (E_RNA) where: Base-Base interactions energy: -411.330 where: short stacking energy: -190.682 Base-Backbone interact. energy: 0.298 local terms energy: -219.524520 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -577.492195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.492195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.492195 (E_RNA) where: Base-Base interactions energy: -385.781 where: short stacking energy: -171.934 Base-Backbone interact. energy: -0.016 local terms energy: -191.695255 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -28.827 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: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -538.434380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.434380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.434380 (E_RNA) where: Base-Base interactions energy: -363.755 where: short stacking energy: -134.373 Base-Backbone interact. energy: -0.985 local terms energy: -173.694042 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -431.231279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.231279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.231279 (E_RNA) where: Base-Base interactions energy: -251.024 where: short stacking energy: -111.368 Base-Backbone interact. energy: -1.213 local terms energy: -178.994253 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -218.306049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.306049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.306049 (E_RNA) where: Base-Base interactions energy: -96.771 where: short stacking energy: -91.182 Base-Backbone interact. energy: -0.387 local terms energy: -121.147905 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -16.711 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: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -219.343368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.343368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.343368 (E_RNA) where: Base-Base interactions energy: -82.914 where: short stacking energy: -62.498 Base-Backbone interact. energy: -0.795 local terms energy: -135.634536 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: 2.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -792.635267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.635267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.635267 (E_RNA) where: Base-Base interactions energy: -563.300 where: short stacking energy: -225.129 Base-Backbone interact. energy: 2.640 local terms energy: -231.975166 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -60.225 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: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -725.132031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.132031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.132031 (E_RNA) where: Base-Base interactions energy: -493.824 where: short stacking energy: -215.503 Base-Backbone interact. energy: -0.584 local terms energy: -230.724659 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -63.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -689.985093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.985093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.985093 (E_RNA) where: Base-Base interactions energy: -455.399 where: short stacking energy: -204.996 Base-Backbone interact. energy: 0.096 local terms energy: -234.682884 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -62.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -663.100029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.100029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.100029 (E_RNA) where: Base-Base interactions energy: -448.880 where: short stacking energy: -200.992 Base-Backbone interact. energy: -0.438 local terms energy: -213.781705 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -57.418 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: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -614.122366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.122366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.122366 (E_RNA) where: Base-Base interactions energy: -402.298 where: short stacking energy: -184.437 Base-Backbone interact. energy: -2.041 local terms energy: -209.783197 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -33.652 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: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -619.208756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.208756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.208756 (E_RNA) where: Base-Base interactions energy: -406.540 where: short stacking energy: -175.497 Base-Backbone interact. energy: -0.930 local terms energy: -211.738736 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -47.312 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: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -611.321830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.321830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.321830 (E_RNA) where: Base-Base interactions energy: -400.634 where: short stacking energy: -171.864 Base-Backbone interact. energy: -0.452 local terms energy: -210.235346 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -41.509 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: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -413.512962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.512962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.512962 (E_RNA) where: Base-Base interactions energy: -243.702 where: short stacking energy: -120.509 Base-Backbone interact. energy: 1.810 local terms energy: -171.620794 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -18.687 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: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -245.126671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.126671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.126671 (E_RNA) where: Base-Base interactions energy: -102.682 where: short stacking energy: -84.262 Base-Backbone interact. energy: -0.207 local terms energy: -142.237383 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -0.920 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: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -207.458711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.458711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.458711 (E_RNA) where: Base-Base interactions energy: -92.630 where: short stacking energy: -52.523 Base-Backbone interact. energy: -0.307 local terms energy: -114.521221 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: 11.134 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: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -766.435095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.435095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.435095 (E_RNA) where: Base-Base interactions energy: -540.928 where: short stacking energy: -209.827 Base-Backbone interact. energy: -1.777 local terms energy: -223.729408 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -740.936067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.936067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.936067 (E_RNA) where: Base-Base interactions energy: -498.526 where: short stacking energy: -218.694 Base-Backbone interact. energy: -1.692 local terms energy: -240.717400 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -55.912 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: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -670.051878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.051878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.051878 (E_RNA) where: Base-Base interactions energy: -448.976 where: short stacking energy: -192.964 Base-Backbone interact. energy: -0.473 local terms energy: -220.602259 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -53.815 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: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -705.702569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.702569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.702569 (E_RNA) where: Base-Base interactions energy: -490.680 where: short stacking energy: -196.208 Base-Backbone interact. energy: -1.778 local terms energy: -213.244726 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -57.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -622.541837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.541837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.541837 (E_RNA) where: Base-Base interactions energy: -399.557 where: short stacking energy: -183.338 Base-Backbone interact. energy: 0.064 local terms energy: -223.049083 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -54.230 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -662.710340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.710340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.710340 (E_RNA) where: Base-Base interactions energy: -452.084 where: short stacking energy: -202.497 Base-Backbone interact. energy: -0.262 local terms energy: -210.364462 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -54.656 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: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -593.675080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.675080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.675080 (E_RNA) where: Base-Base interactions energy: -399.664 where: short stacking energy: -173.769 Base-Backbone interact. energy: -0.959 local terms energy: -193.051991 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -50.728 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: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -247.641678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.641678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.641678 (E_RNA) where: Base-Base interactions energy: -84.260 where: short stacking energy: -78.775 Base-Backbone interact. energy: 0.999 local terms energy: -164.380686 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -8.351 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: 39 Temperature: 1.300000 Total energy: -297.568062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.568062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.568062 (E_RNA) where: Base-Base interactions energy: -156.982 where: short stacking energy: -91.695 Base-Backbone interact. energy: 0.807 local terms energy: -141.393360 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -5.214 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: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -197.148412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.148412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.148412 (E_RNA) where: Base-Base interactions energy: -72.764 where: short stacking energy: -66.119 Base-Backbone interact. energy: 1.126 local terms energy: -125.510412 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -2.874 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: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -789.845070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.845070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.845070 (E_RNA) where: Base-Base interactions energy: -554.974 where: short stacking energy: -224.081 Base-Backbone interact. energy: 0.215 local terms energy: -235.086931 where: bonds (distance) C4'-P energy: -51.730 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -55.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -741.752051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.752051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.752051 (E_RNA) where: Base-Base interactions energy: -489.328 where: short stacking energy: -204.607 Base-Backbone interact. energy: -0.265 local terms energy: -252.159112 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -56.516 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -58.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -724.797212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.797212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.797212 (E_RNA) where: Base-Base interactions energy: -504.438 where: short stacking energy: -206.731 Base-Backbone interact. energy: -1.404 local terms energy: -218.955273 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -47.615 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -60.387 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: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -680.945897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.945897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.945897 (E_RNA) where: Base-Base interactions energy: -452.217 where: short stacking energy: -207.488 Base-Backbone interact. energy: -0.213 local terms energy: -228.516088 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -54.726 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: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -692.426883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.426883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.426883 (E_RNA) where: Base-Base interactions energy: -469.870 where: short stacking energy: -193.428 Base-Backbone interact. energy: 1.393 local terms energy: -223.949824 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -54.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -598.033657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.033657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.033657 (E_RNA) where: Base-Base interactions energy: -392.311 where: short stacking energy: -176.421 Base-Backbone interact. energy: -0.857 local terms energy: -204.865334 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -42.772 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: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -541.299878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.299878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.299878 (E_RNA) where: Base-Base interactions energy: -347.384 where: short stacking energy: -145.449 Base-Backbone interact. energy: -1.720 local terms energy: -192.195759 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -223.852994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.852994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.852994 (E_RNA) where: Base-Base interactions energy: -88.402 where: short stacking energy: -75.008 Base-Backbone interact. energy: -0.950 local terms energy: -134.500862 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -2.707 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: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -324.228897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.228897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.228897 (E_RNA) where: Base-Base interactions energy: -181.272 where: short stacking energy: -114.922 Base-Backbone interact. energy: -0.484 local terms energy: -142.472671 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -13.179 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: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -228.391025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.391025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.391025 (E_RNA) where: Base-Base interactions energy: -102.591 where: short stacking energy: -69.513 Base-Backbone interact. energy: -1.176 local terms energy: -124.624514 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: 1.872 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: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -785.283048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.283048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.283048 (E_RNA) where: Base-Base interactions energy: -556.428 where: short stacking energy: -216.473 Base-Backbone interact. energy: -1.171 local terms energy: -227.684466 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -55.980 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: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -752.241289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.241289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.241289 (E_RNA) where: Base-Base interactions energy: -513.424 where: short stacking energy: -226.896 Base-Backbone interact. energy: -0.766 local terms energy: -238.051133 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -61.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -725.419474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.419474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.419474 (E_RNA) where: Base-Base interactions energy: -482.772 where: short stacking energy: -199.179 Base-Backbone interact. energy: -0.370 local terms energy: -242.277466 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -57.075 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: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -736.407023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.407023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.407023 (E_RNA) where: Base-Base interactions energy: -520.341 where: short stacking energy: -221.430 Base-Backbone interact. energy: -1.156 local terms energy: -214.909541 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -64.895 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: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -673.903280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.903280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.903280 (E_RNA) where: Base-Base interactions energy: -454.315 where: short stacking energy: -180.423 Base-Backbone interact. energy: -0.448 local terms energy: -219.139707 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -54.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -584.194018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.194018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.194018 (E_RNA) where: Base-Base interactions energy: -381.770 where: short stacking energy: -170.728 Base-Backbone interact. energy: -0.177 local terms energy: -202.246378 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -46.820 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -49.910 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: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -581.776864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.776864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.776864 (E_RNA) where: Base-Base interactions energy: -380.892 where: short stacking energy: -165.705 Base-Backbone interact. energy: 2.942 local terms energy: -203.826351 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -31.898 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: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -363.439593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.439593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.439593 (E_RNA) where: Base-Base interactions energy: -204.823 where: short stacking energy: -100.875 Base-Backbone interact. energy: -1.619 local terms energy: -156.997106 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -320.204340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.204340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.204340 (E_RNA) where: Base-Base interactions energy: -162.079 where: short stacking energy: -93.848 Base-Backbone interact. energy: -0.122 local terms energy: -158.003551 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -9.796 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: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -209.993107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.993107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.993107 (E_RNA) where: Base-Base interactions energy: -92.352 where: short stacking energy: -62.698 Base-Backbone interact. energy: -1.036 local terms energy: -116.604695 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: 6.272 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: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -798.132499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.132499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.132499 (E_RNA) where: Base-Base interactions energy: -559.327 where: short stacking energy: -218.621 Base-Backbone interact. energy: -1.131 local terms energy: -237.674029 where: bonds (distance) C4'-P energy: -50.095 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -54.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -752.035313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.035313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.035313 (E_RNA) where: Base-Base interactions energy: -505.876 where: short stacking energy: -232.653 Base-Backbone interact. energy: -0.660 local terms energy: -245.499235 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -66.159 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: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -776.440008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.440008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.440008 (E_RNA) where: Base-Base interactions energy: -526.287 where: short stacking energy: -228.757 Base-Backbone interact. energy: -0.961 local terms energy: -249.192197 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -51.436 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -70.528 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: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -696.858682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.858682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.858682 (E_RNA) where: Base-Base interactions energy: -487.959 where: short stacking energy: -174.868 Base-Backbone interact. energy: -0.487 local terms energy: -208.413080 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -27.612 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -661.764844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.764844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.764844 (E_RNA) where: Base-Base interactions energy: -450.032 where: short stacking energy: -192.605 Base-Backbone interact. energy: -0.490 local terms energy: -211.242470 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -51.351 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: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -610.300403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.300403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.300403 (E_RNA) where: Base-Base interactions energy: -385.332 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.298 local terms energy: -224.669699 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -583.400242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.400242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.400242 (E_RNA) where: Base-Base interactions energy: -394.749 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.459 local terms energy: -188.192129 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -38.017 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: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -352.177646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.177646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.177646 (E_RNA) where: Base-Base interactions energy: -199.645 where: short stacking energy: -111.823 Base-Backbone interact. energy: 1.287 local terms energy: -153.820058 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -15.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -347.231611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.231611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.231611 (E_RNA) where: Base-Base interactions energy: -199.076 where: short stacking energy: -112.137 Base-Backbone interact. energy: 4.890 local terms energy: -153.045339 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -232.357838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.357838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.357838 (E_RNA) where: Base-Base interactions energy: -109.214 where: short stacking energy: -72.195 Base-Backbone interact. energy: -0.481 local terms energy: -122.662493 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -0.362 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: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -794.389284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.389284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.389284 (E_RNA) where: Base-Base interactions energy: -552.599 where: short stacking energy: -232.536 Base-Backbone interact. energy: -2.338 local terms energy: -239.451865 where: bonds (distance) C4'-P energy: -52.904 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -58.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -785.416521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.416521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.416521 (E_RNA) where: Base-Base interactions energy: -542.033 where: short stacking energy: -238.011 Base-Backbone interact. energy: -1.724 local terms energy: -241.659655 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -54.483 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -64.504 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: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -755.256874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.256874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.256874 (E_RNA) where: Base-Base interactions energy: -499.857 where: short stacking energy: -224.136 Base-Backbone interact. energy: -0.023 local terms energy: -255.377300 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -55.679 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -68.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -689.477942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.477942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.477942 (E_RNA) where: Base-Base interactions energy: -460.863 where: short stacking energy: -193.860 Base-Backbone interact. energy: -1.510 local terms energy: -227.104948 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -53.820 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -53.429 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: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -658.386529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.386529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.386529 (E_RNA) where: Base-Base interactions energy: -435.338 where: short stacking energy: -190.618 Base-Backbone interact. energy: 2.499 local terms energy: -225.547438 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -58.344 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: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -600.646678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.646678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.646678 (E_RNA) where: Base-Base interactions energy: -409.666 where: short stacking energy: -176.132 Base-Backbone interact. energy: -0.480 local terms energy: -190.500275 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -23.261 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: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -562.025342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.025342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.025342 (E_RNA) where: Base-Base interactions energy: -378.970 where: short stacking energy: -171.855 Base-Backbone interact. energy: -1.379 local terms energy: -181.676024 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -391.436053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.436053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.436053 (E_RNA) where: Base-Base interactions energy: -236.490 where: short stacking energy: -107.068 Base-Backbone interact. energy: -1.000 local terms energy: -153.945476 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -13.081 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: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -367.069200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.069200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.069200 (E_RNA) where: Base-Base interactions energy: -221.671 where: short stacking energy: -122.523 Base-Backbone interact. energy: -1.524 local terms energy: -143.874515 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -18.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -197.976359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.976359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.976359 (E_RNA) where: Base-Base interactions energy: -78.708 where: short stacking energy: -74.842 Base-Backbone interact. energy: 3.734 local terms energy: -123.002108 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: 1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -820.721633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.721633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.721633 (E_RNA) where: Base-Base interactions energy: -572.576 where: short stacking energy: -248.995 Base-Backbone interact. energy: -0.025 local terms energy: -248.120444 where: bonds (distance) C4'-P energy: -46.260 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -54.523 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -69.183 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: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -775.002829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.002829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.002829 (E_RNA) where: Base-Base interactions energy: -537.200 where: short stacking energy: -223.731 Base-Backbone interact. energy: -2.524 local terms energy: -235.278836 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -57.992 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: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -741.406922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.406922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.406922 (E_RNA) where: Base-Base interactions energy: -503.955 where: short stacking energy: -216.799 Base-Backbone interact. energy: 0.600 local terms energy: -238.052224 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -67.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -676.929216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.929216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.929216 (E_RNA) where: Base-Base interactions energy: -458.093 where: short stacking energy: -201.950 Base-Backbone interact. energy: -0.893 local terms energy: -217.943540 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -55.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -705.105773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.105773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.105773 (E_RNA) where: Base-Base interactions energy: -484.389 where: short stacking energy: -209.937 Base-Backbone interact. energy: -0.620 local terms energy: -220.096870 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -61.920 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: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -593.838532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.838532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.838532 (E_RNA) where: Base-Base interactions energy: -392.860 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.410 local terms energy: -200.568664 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -554.583104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.583104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.583104 (E_RNA) where: Base-Base interactions energy: -354.701 where: short stacking energy: -178.202 Base-Backbone interact. energy: -0.295 local terms energy: -199.587222 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -25.303 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -397.743395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.743395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.743395 (E_RNA) where: Base-Base interactions energy: -231.826 where: short stacking energy: -106.040 Base-Backbone interact. energy: -0.666 local terms energy: -165.250870 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -14.873 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: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -322.091180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.091180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.091180 (E_RNA) where: Base-Base interactions energy: -174.066 where: short stacking energy: -85.954 Base-Backbone interact. energy: -2.142 local terms energy: -145.883754 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -2.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -225.667893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.667893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.667893 (E_RNA) where: Base-Base interactions energy: -79.927 where: short stacking energy: -70.559 Base-Backbone interact. energy: -3.056 local terms energy: -142.684822 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: 2.101 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: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -834.019547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.019547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.019547 (E_RNA) where: Base-Base interactions energy: -574.998 where: short stacking energy: -247.471 Base-Backbone interact. energy: -1.195 local terms energy: -257.826757 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -43.309 tors. eta vs tors. theta energy: -66.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -777.454133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.454133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.454133 (E_RNA) where: Base-Base interactions energy: -551.606 where: short stacking energy: -222.807 Base-Backbone interact. energy: 0.059 local terms energy: -225.906986 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -53.503 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -57.725 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: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -718.534517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.534517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.534517 (E_RNA) where: Base-Base interactions energy: -483.956 where: short stacking energy: -221.869 Base-Backbone interact. energy: -1.197 local terms energy: -233.381381 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -63.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -692.602986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.602986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.602986 (E_RNA) where: Base-Base interactions energy: -470.654 where: short stacking energy: -198.134 Base-Backbone interact. energy: -0.624 local terms energy: -221.324687 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -54.997 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: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -643.556445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.556445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.556445 (E_RNA) where: Base-Base interactions energy: -438.115 where: short stacking energy: -182.397 Base-Backbone interact. energy: 5.445 local terms energy: -210.886257 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -606.707668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.707668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.707668 (E_RNA) where: Base-Base interactions energy: -399.338 where: short stacking energy: -176.236 Base-Backbone interact. energy: -0.005 local terms energy: -207.363772 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -46.482 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: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -572.502508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.502508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.502508 (E_RNA) where: Base-Base interactions energy: -381.780 where: short stacking energy: -165.289 Base-Backbone interact. energy: 0.685 local terms energy: -191.407459 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -44.242 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: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -403.818427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.818427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.818427 (E_RNA) where: Base-Base interactions energy: -237.359 where: short stacking energy: -123.845 Base-Backbone interact. energy: -1.127 local terms energy: -165.332374 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -14.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -323.854766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.854766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.854766 (E_RNA) where: Base-Base interactions energy: -168.006 where: short stacking energy: -91.430 Base-Backbone interact. energy: -0.999 local terms energy: -154.849473 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -13.606 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: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -214.369728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.369728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.369728 (E_RNA) where: Base-Base interactions energy: -91.955 where: short stacking energy: -62.226 Base-Backbone interact. energy: 3.530 local terms energy: -125.945035 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: 12.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -824.412179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.412179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.412179 (E_RNA) where: Base-Base interactions energy: -573.827 where: short stacking energy: -258.935 Base-Backbone interact. energy: -0.435 local terms energy: -250.150051 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -73.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -791.970623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.970623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.970623 (E_RNA) where: Base-Base interactions energy: -555.115 where: short stacking energy: -215.134 Base-Backbone interact. energy: -0.679 local terms energy: -236.176096 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -59.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -725.039966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.039966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.039966 (E_RNA) where: Base-Base interactions energy: -489.840 where: short stacking energy: -217.629 Base-Backbone interact. energy: -0.837 local terms energy: -234.362854 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -59.810 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: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -722.416464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.416464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.416464 (E_RNA) where: Base-Base interactions energy: -494.304 where: short stacking energy: -216.243 Base-Backbone interact. energy: -0.175 local terms energy: -227.937938 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -65.396 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: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -631.428616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.428616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.428616 (E_RNA) where: Base-Base interactions energy: -410.916 where: short stacking energy: -193.836 Base-Backbone interact. energy: -0.988 local terms energy: -219.523660 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -51.676 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -55.396 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: 46 Temperature: 1.150000 Total energy: -658.554753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.554753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.554753 (E_RNA) where: Base-Base interactions energy: -445.599 where: short stacking energy: -185.537 Base-Backbone interact. energy: -0.434 local terms energy: -212.522012 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -568.166758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.166758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.166758 (E_RNA) where: Base-Base interactions energy: -376.646 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.254 local terms energy: -191.266808 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -21.707 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: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -389.337599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.337599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.337599 (E_RNA) where: Base-Base interactions energy: -215.195 where: short stacking energy: -107.913 Base-Backbone interact. energy: -0.841 local terms energy: -173.301814 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -17.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -324.070215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.070215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.070215 (E_RNA) where: Base-Base interactions energy: -155.940 where: short stacking energy: -87.242 Base-Backbone interact. energy: -0.507 local terms energy: -167.623616 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -16.296 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: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -200.784640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.784640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.784640 (E_RNA) where: Base-Base interactions energy: -78.384 where: short stacking energy: -39.408 Base-Backbone interact. energy: -1.756 local terms energy: -120.643823 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: 13.393 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: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -825.825173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.825173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.825173 (E_RNA) where: Base-Base interactions energy: -565.761 where: short stacking energy: -248.422 Base-Backbone interact. energy: 0.533 local terms energy: -260.596396 where: bonds (distance) C4'-P energy: -52.921 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -52.404 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -71.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -768.723237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.723237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.723237 (E_RNA) where: Base-Base interactions energy: -554.949 where: short stacking energy: -206.426 Base-Backbone interact. energy: -1.027 local terms energy: -212.747833 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -52.159 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: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -712.019493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.019493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.019493 (E_RNA) where: Base-Base interactions energy: -486.813 where: short stacking energy: -206.830 Base-Backbone interact. energy: -0.653 local terms energy: -224.553241 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -57.553 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: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -714.794339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.794339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.794339 (E_RNA) where: Base-Base interactions energy: -495.504 where: short stacking energy: -221.204 Base-Backbone interact. energy: -0.969 local terms energy: -218.321716 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -62.565 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: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -633.443228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.443228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.443228 (E_RNA) where: Base-Base interactions energy: -418.955 where: short stacking energy: -176.009 Base-Backbone interact. energy: 1.611 local terms energy: -216.099299 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -54.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -626.450283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.450283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.450283 (E_RNA) where: Base-Base interactions energy: -432.627 where: short stacking energy: -169.761 Base-Backbone interact. energy: 0.474 local terms energy: -194.296902 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -47.455 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: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -577.981881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.981881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.981881 (E_RNA) where: Base-Base interactions energy: -370.153 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.608 local terms energy: -207.220452 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -30.269 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: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -437.934364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.934364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.934364 (E_RNA) where: Base-Base interactions energy: -267.056 where: short stacking energy: -131.561 Base-Backbone interact. energy: -0.172 local terms energy: -170.706219 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -30.465 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: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -291.912163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.912163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.912163 (E_RNA) where: Base-Base interactions energy: -145.141 where: short stacking energy: -103.401 Base-Backbone interact. energy: -1.525 local terms energy: -145.246601 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -11.811 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: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -196.955274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.955274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.955274 (E_RNA) where: Base-Base interactions energy: -69.114 where: short stacking energy: -66.723 Base-Backbone interact. energy: 2.171 local terms energy: -130.012376 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -3.801 tors. eta vs tors. theta energy: -1.709 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: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -827.734813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.734813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.734813 (E_RNA) where: Base-Base interactions energy: -572.503 where: short stacking energy: -240.813 Base-Backbone interact. energy: -0.585 local terms energy: -254.647447 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -38.870 tors. eta vs tors. theta energy: -67.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -770.107900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.107900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.107900 (E_RNA) where: Base-Base interactions energy: -545.321 where: short stacking energy: -213.002 Base-Backbone interact. energy: -1.544 local terms energy: -223.243725 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -53.734 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: 48 Temperature: 1.000000 Total energy: -729.170351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.170351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.170351 (E_RNA) where: Base-Base interactions energy: -510.124 where: short stacking energy: -209.990 Base-Backbone interact. energy: -1.008 local terms energy: -218.038616 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -59.762 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: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -717.146703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.146703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.146703 (E_RNA) where: Base-Base interactions energy: -494.731 where: short stacking energy: -212.325 Base-Backbone interact. energy: -1.062 local terms energy: -221.353884 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -56.720 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: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -637.912416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.912416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.912416 (E_RNA) where: Base-Base interactions energy: -414.308 where: short stacking energy: -182.192 Base-Backbone interact. energy: -0.494 local terms energy: -223.110094 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -55.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -664.213926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.213926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.213926 (E_RNA) where: Base-Base interactions energy: -440.415 where: short stacking energy: -181.935 Base-Backbone interact. energy: -0.069 local terms energy: -223.729864 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -52.942 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: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -583.326382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.326382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.326382 (E_RNA) where: Base-Base interactions energy: -386.867 where: short stacking energy: -186.722 Base-Backbone interact. energy: -0.556 local terms energy: -195.903269 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -19.538 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: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -436.784077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.784077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.784077 (E_RNA) where: Base-Base interactions energy: -262.529 where: short stacking energy: -136.449 Base-Backbone interact. energy: -0.880 local terms energy: -173.375515 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -27.124 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: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -298.530484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.530484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.530484 (E_RNA) where: Base-Base interactions energy: -166.803 where: short stacking energy: -113.244 Base-Backbone interact. energy: -0.683 local terms energy: -131.045355 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -19.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -221.166972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.166972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.166972 (E_RNA) where: Base-Base interactions energy: -85.633 where: short stacking energy: -64.575 Base-Backbone interact. energy: 1.824 local terms energy: -137.358054 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: 0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -831.788487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.788487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.788487 (E_RNA) where: Base-Base interactions energy: -598.853 where: short stacking energy: -246.818 Base-Backbone interact. energy: -0.642 local terms energy: -232.293958 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -52.873 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -65.764 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: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -781.338278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.338278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.338278 (E_RNA) where: Base-Base interactions energy: -553.128 where: short stacking energy: -227.696 Base-Backbone interact. energy: -0.962 local terms energy: -227.248438 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -52.630 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: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -747.112843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.112843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.112843 (E_RNA) where: Base-Base interactions energy: -505.509 where: short stacking energy: -234.781 Base-Backbone interact. energy: 0.449 local terms energy: -242.053174 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -71.873 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: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -722.238278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.238278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.238278 (E_RNA) where: Base-Base interactions energy: -500.954 where: short stacking energy: -215.094 Base-Backbone interact. energy: -0.990 local terms energy: -220.294128 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -53.321 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: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -665.182964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.182964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.182964 (E_RNA) where: Base-Base interactions energy: -429.766 where: short stacking energy: -199.923 Base-Backbone interact. energy: 0.763 local terms energy: -236.180307 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -56.209 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: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -675.603599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.603599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.603599 (E_RNA) where: Base-Base interactions energy: -461.136 where: short stacking energy: -191.272 Base-Backbone interact. energy: -1.018 local terms energy: -213.449240 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -53.278 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: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -584.455605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.455605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.455605 (E_RNA) where: Base-Base interactions energy: -388.641 where: short stacking energy: -182.067 Base-Backbone interact. energy: 1.898 local terms energy: -197.712491 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -456.694961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.694961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.694961 (E_RNA) where: Base-Base interactions energy: -280.936 where: short stacking energy: -124.256 Base-Backbone interact. energy: -0.412 local terms energy: -175.346405 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -25.394 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: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -336.039365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.039365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.039365 (E_RNA) where: Base-Base interactions energy: -184.859 where: short stacking energy: -87.339 Base-Backbone interact. energy: -0.947 local terms energy: -150.233791 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -7.273 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: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -200.023399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.023399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.023399 (E_RNA) where: Base-Base interactions energy: -78.467 where: short stacking energy: -70.828 Base-Backbone interact. energy: 1.642 local terms energy: -123.198102 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: 3.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -838.385992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.385992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.385992 (E_RNA) where: Base-Base interactions energy: -582.636 where: short stacking energy: -245.266 Base-Backbone interact. energy: -1.764 local terms energy: -253.985685 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -53.403 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -68.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -778.426817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.426817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.426817 (E_RNA) where: Base-Base interactions energy: -547.088 where: short stacking energy: -214.672 Base-Backbone interact. energy: -1.609 local terms energy: -229.729766 where: bonds (distance) C4'-P energy: -46.850 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -52.142 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: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -729.676987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.676987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.676987 (E_RNA) where: Base-Base interactions energy: -502.833 where: short stacking energy: -216.814 Base-Backbone interact. energy: -0.752 local terms energy: -226.091530 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -55.805 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: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -741.457029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.457029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.457029 (E_RNA) where: Base-Base interactions energy: -518.752 where: short stacking energy: -233.837 Base-Backbone interact. energy: -0.486 local terms energy: -222.219182 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -66.142 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: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -679.916475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.916475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.916475 (E_RNA) where: Base-Base interactions energy: -481.845 where: short stacking energy: -201.213 Base-Backbone interact. energy: 0.555 local terms energy: -198.626143 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -26.404 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: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -611.133829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.133829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.133829 (E_RNA) where: Base-Base interactions energy: -402.747 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.060 local terms energy: -208.326514 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -50.044 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: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -578.518868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.518868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.518868 (E_RNA) where: Base-Base interactions energy: -391.003 where: short stacking energy: -179.266 Base-Backbone interact. energy: -0.629 local terms energy: -186.887217 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -19.357 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: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -497.876728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.876728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.876728 (E_RNA) where: Base-Base interactions energy: -307.337 where: short stacking energy: -147.544 Base-Backbone interact. energy: -0.410 local terms energy: -190.129797 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -32.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -378.043490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.043490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.043490 (E_RNA) where: Base-Base interactions energy: -229.121 where: short stacking energy: -108.020 Base-Backbone interact. energy: -0.772 local terms energy: -148.149562 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -13.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -196.062754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.062754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.062754 (E_RNA) where: Base-Base interactions energy: -73.776 where: short stacking energy: -66.944 Base-Backbone interact. energy: 0.243 local terms energy: -122.529263 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -1.075 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: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -839.280292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.280292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.280292 (E_RNA) where: Base-Base interactions energy: -584.681 where: short stacking energy: -248.991 Base-Backbone interact. energy: -0.527 local terms energy: -254.072358 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -73.488 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: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -763.028347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.028347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.028347 (E_RNA) where: Base-Base interactions energy: -555.008 where: short stacking energy: -215.107 Base-Backbone interact. energy: -2.629 local terms energy: -205.391107 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -42.112 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: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -737.828863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.828863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.828863 (E_RNA) where: Base-Base interactions energy: -501.742 where: short stacking energy: -207.568 Base-Backbone interact. energy: -1.270 local terms energy: -234.817248 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -59.978 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: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -729.112350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.112350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.112350 (E_RNA) where: Base-Base interactions energy: -513.948 where: short stacking energy: -230.321 Base-Backbone interact. energy: -1.358 local terms energy: -213.806421 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -66.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -709.025014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.025014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.025014 (E_RNA) where: Base-Base interactions energy: -507.944 where: short stacking energy: -193.659 Base-Backbone interact. energy: -1.290 local terms energy: -199.791074 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -579.392547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.392547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.392547 (E_RNA) where: Base-Base interactions energy: -388.389 where: short stacking energy: -195.506 Base-Backbone interact. energy: -0.286 local terms energy: -190.717497 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -45.638 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: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -589.940860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.940860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.940860 (E_RNA) where: Base-Base interactions energy: -402.569 where: short stacking energy: -190.547 Base-Backbone interact. energy: -0.742 local terms energy: -186.629699 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -25.906 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: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -436.168128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.168128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.168128 (E_RNA) where: Base-Base interactions energy: -269.050 where: short stacking energy: -125.998 Base-Backbone interact. energy: -0.676 local terms energy: -166.441595 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -28.117 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: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -423.120222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.120222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.120222 (E_RNA) where: Base-Base interactions energy: -274.771 where: short stacking energy: -129.250 Base-Backbone interact. energy: -0.724 local terms energy: -147.625279 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -27.929 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: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -194.173040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.173040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.173040 (E_RNA) where: Base-Base interactions energy: -74.173 where: short stacking energy: -54.348 Base-Backbone interact. energy: -0.749 local terms energy: -119.250811 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: 7.997 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: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -836.134127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.134127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.134127 (E_RNA) where: Base-Base interactions energy: -589.167 where: short stacking energy: -252.596 Base-Backbone interact. energy: -0.622 local terms energy: -246.344896 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -50.702 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -67.374 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: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -776.910568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.910568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.910568 (E_RNA) where: Base-Base interactions energy: -539.962 where: short stacking energy: -200.406 Base-Backbone interact. energy: -1.104 local terms energy: -235.844987 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -38.914 tors. eta vs tors. theta energy: -55.083 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: 52 Temperature: 1.000000 Total energy: -733.939620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.939620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.939620 (E_RNA) where: Base-Base interactions energy: -511.994 where: short stacking energy: -221.887 Base-Backbone interact. energy: -0.714 local terms energy: -221.231507 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -64.863 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: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -707.844388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.844388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.844388 (E_RNA) where: Base-Base interactions energy: -486.020 where: short stacking energy: -216.025 Base-Backbone interact. energy: 0.655 local terms energy: -222.478809 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -59.515 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: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -689.552608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.552608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.552608 (E_RNA) where: Base-Base interactions energy: -473.647 where: short stacking energy: -194.387 Base-Backbone interact. energy: -2.392 local terms energy: -213.513753 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -52.952 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: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -591.893173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.893173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.893173 (E_RNA) where: Base-Base interactions energy: -388.476 where: short stacking energy: -185.148 Base-Backbone interact. energy: -0.918 local terms energy: -202.498663 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -50.367 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: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -585.057949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.057949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.057949 (E_RNA) where: Base-Base interactions energy: -387.410 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.089 local terms energy: -197.559531 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -50.528 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: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -467.093649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.093649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.093649 (E_RNA) where: Base-Base interactions energy: -284.265 where: short stacking energy: -125.543 Base-Backbone interact. energy: 0.296 local terms energy: -183.124564 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -375.168920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.168920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.168920 (E_RNA) where: Base-Base interactions energy: -207.044 where: short stacking energy: -103.773 Base-Backbone interact. energy: -0.629 local terms energy: -167.495873 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -8.518 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: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -228.604217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.604217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.604217 (E_RNA) where: Base-Base interactions energy: -77.602 where: short stacking energy: -64.151 Base-Backbone interact. energy: 0.299 local terms energy: -151.301884 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -5.829 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: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -822.300039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.300039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.300039 (E_RNA) where: Base-Base interactions energy: -572.323 where: short stacking energy: -253.970 Base-Backbone interact. energy: -0.237 local terms energy: -249.739645 where: bonds (distance) C4'-P energy: -53.847 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -62.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -751.900365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.900365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.900365 (E_RNA) where: Base-Base interactions energy: -538.888 where: short stacking energy: -215.254 Base-Backbone interact. energy: 3.564 local terms energy: -216.576470 where: bonds (distance) C4'-P energy: -53.478 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -49.575 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: 53 Temperature: 1.000000 Total energy: -734.116829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.116829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.116829 (E_RNA) where: Base-Base interactions energy: -504.912 where: short stacking energy: -218.938 Base-Backbone interact. energy: 0.369 local terms energy: -229.574032 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -64.315 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: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -730.362426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.362426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.362426 (E_RNA) where: Base-Base interactions energy: -521.888 where: short stacking energy: -206.562 Base-Backbone interact. energy: 1.831 local terms energy: -210.305861 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -57.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -678.523989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.523989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.523989 (E_RNA) where: Base-Base interactions energy: -473.203 where: short stacking energy: -192.193 Base-Backbone interact. energy: -0.729 local terms energy: -204.591833 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -55.709 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: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -588.267400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.267400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.267400 (E_RNA) where: Base-Base interactions energy: -386.227 where: short stacking energy: -171.514 Base-Backbone interact. energy: -0.351 local terms energy: -201.689023 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -43.608 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: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -572.260581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.260581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.260581 (E_RNA) where: Base-Base interactions energy: -373.447 where: short stacking energy: -163.810 Base-Backbone interact. energy: -0.897 local terms energy: -197.916722 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -427.948129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.948129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.948129 (E_RNA) where: Base-Base interactions energy: -246.138 where: short stacking energy: -116.103 Base-Backbone interact. energy: -1.305 local terms energy: -180.505385 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -368.241543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.241543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.241543 (E_RNA) where: Base-Base interactions energy: -209.765 where: short stacking energy: -105.469 Base-Backbone interact. energy: -1.460 local terms energy: -157.016946 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -11.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -231.995102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.995102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.995102 (E_RNA) where: Base-Base interactions energy: -83.141 where: short stacking energy: -77.553 Base-Backbone interact. energy: -0.851 local terms energy: -148.003947 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: 4.607 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: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -828.760483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.760483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.760483 (E_RNA) where: Base-Base interactions energy: -580.887 where: short stacking energy: -246.759 Base-Backbone interact. energy: -0.669 local terms energy: -247.203789 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -55.775 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -68.971 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: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -765.356459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.356459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.356459 (E_RNA) where: Base-Base interactions energy: -538.088 where: short stacking energy: -187.555 Base-Backbone interact. energy: -1.133 local terms energy: -226.135262 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -40.491 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: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -752.846797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.846797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.846797 (E_RNA) where: Base-Base interactions energy: -539.074 where: short stacking energy: -211.752 Base-Backbone interact. energy: -1.897 local terms energy: -211.875787 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -51.527 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -57.595 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: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -726.523931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.523931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.523931 (E_RNA) where: Base-Base interactions energy: -493.074 where: short stacking energy: -207.395 Base-Backbone interact. energy: -0.428 local terms energy: -233.021481 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -67.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -682.962705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.962705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.962705 (E_RNA) where: Base-Base interactions energy: -469.421 where: short stacking energy: -206.233 Base-Backbone interact. energy: -1.143 local terms energy: -212.399036 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -59.406 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: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -595.404775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.404775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.404775 (E_RNA) where: Base-Base interactions energy: -409.264 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.639 local terms energy: -185.502213 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -44.858 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: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -464.136229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.136229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.136229 (E_RNA) where: Base-Base interactions energy: -274.809 where: short stacking energy: -143.612 Base-Backbone interact. energy: -0.764 local terms energy: -188.563277 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -30.067 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: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -562.782522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.782522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.782522 (E_RNA) where: Base-Base interactions energy: -371.964 where: short stacking energy: -172.825 Base-Backbone interact. energy: 0.536 local terms energy: -191.353936 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -47.091 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: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -406.193837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.193837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.193837 (E_RNA) where: Base-Base interactions energy: -238.152 where: short stacking energy: -120.204 Base-Backbone interact. energy: -0.337 local terms energy: -167.705418 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -23.105 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: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -205.334574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.334574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.334574 (E_RNA) where: Base-Base interactions energy: -71.462 where: short stacking energy: -59.918 Base-Backbone interact. energy: 0.769 local terms energy: -134.642385 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -1.044 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: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -816.825882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.825882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.825882 (E_RNA) where: Base-Base interactions energy: -563.612 where: short stacking energy: -232.498 Base-Backbone interact. energy: 1.674 local terms energy: -254.888031 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -54.685 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -65.849 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: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -788.256853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.256853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.256853 (E_RNA) where: Base-Base interactions energy: -556.435 where: short stacking energy: -220.550 Base-Backbone interact. energy: 2.558 local terms energy: -234.380011 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -55.250 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -54.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -755.311693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.311693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.311693 (E_RNA) where: Base-Base interactions energy: -533.204 where: short stacking energy: -206.988 Base-Backbone interact. energy: -1.269 local terms energy: -220.838745 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -51.625 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -38.001 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: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -735.782033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.782033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.782033 (E_RNA) where: Base-Base interactions energy: -497.177 where: short stacking energy: -217.129 Base-Backbone interact. energy: -0.626 local terms energy: -237.978244 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -64.754 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: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -626.568824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.568824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.568824 (E_RNA) where: Base-Base interactions energy: -416.622 where: short stacking energy: -187.576 Base-Backbone interact. energy: -1.211 local terms energy: -208.735980 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -47.030 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: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -612.310887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.310887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.310887 (E_RNA) where: Base-Base interactions energy: -406.903 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.645 local terms energy: -204.763095 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -40.682 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: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -485.220925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.220925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.220925 (E_RNA) where: Base-Base interactions energy: -308.206 where: short stacking energy: -145.786 Base-Backbone interact. energy: 0.706 local terms energy: -177.720225 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -34.028 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: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -573.920969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.920969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.920969 (E_RNA) where: Base-Base interactions energy: -384.152 where: short stacking energy: -179.202 Base-Backbone interact. energy: -0.032 local terms energy: -189.736963 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -404.155445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.155445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.155445 (E_RNA) where: Base-Base interactions energy: -242.608 where: short stacking energy: -133.330 Base-Backbone interact. energy: -0.524 local terms energy: -161.023327 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -19.286 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -210.983084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.983084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.983084 (E_RNA) where: Base-Base interactions energy: -85.737 where: short stacking energy: -59.690 Base-Backbone interact. energy: -0.591 local terms energy: -124.654885 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -0.718 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: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -816.317453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.317453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.317453 (E_RNA) where: Base-Base interactions energy: -562.009 where: short stacking energy: -240.860 Base-Backbone interact. energy: 2.578 local terms energy: -256.886070 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -53.516 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -62.287 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: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -791.795854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.795854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.795854 (E_RNA) where: Base-Base interactions energy: -548.210 where: short stacking energy: -218.116 Base-Backbone interact. energy: -1.257 local terms energy: -242.328122 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -58.948 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: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -771.128453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.128453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.128453 (E_RNA) where: Base-Base interactions energy: -546.068 where: short stacking energy: -198.716 Base-Backbone interact. energy: 0.522 local terms energy: -225.582853 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -50.477 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: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -715.585805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.585805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.585805 (E_RNA) where: Base-Base interactions energy: -492.090 where: short stacking energy: -203.501 Base-Backbone interact. energy: 1.297 local terms energy: -224.792092 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -62.384 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: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -644.638063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.638063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.638063 (E_RNA) where: Base-Base interactions energy: -437.310 where: short stacking energy: -180.050 Base-Backbone interact. energy: -0.601 local terms energy: -206.726756 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -50.655 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: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -606.499765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.499765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.499765 (E_RNA) where: Base-Base interactions energy: -408.180 where: short stacking energy: -161.731 Base-Backbone interact. energy: -1.003 local terms energy: -197.316463 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -48.570 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: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -581.832209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.832209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.832209 (E_RNA) where: Base-Base interactions energy: -381.916 where: short stacking energy: -173.286 Base-Backbone interact. energy: -1.611 local terms energy: -198.305666 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -38.764 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: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -465.774589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.774589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.774589 (E_RNA) where: Base-Base interactions energy: -292.878 where: short stacking energy: -138.137 Base-Backbone interact. energy: -1.195 local terms energy: -171.701973 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -31.648 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: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -382.019067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.019067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.019067 (E_RNA) where: Base-Base interactions energy: -236.093 where: short stacking energy: -111.679 Base-Backbone interact. energy: 0.601 local terms energy: -146.527279 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -14.239 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: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -218.232038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.232038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.232038 (E_RNA) where: Base-Base interactions energy: -92.563 where: short stacking energy: -72.534 Base-Backbone interact. energy: 0.553 local terms energy: -126.222007 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: 0.140 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: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -803.989888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.989888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.989888 (E_RNA) where: Base-Base interactions energy: -571.981 where: short stacking energy: -237.668 Base-Backbone interact. energy: -1.066 local terms energy: -230.942972 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -39.751 tors. eta vs tors. theta energy: -59.695 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: 57 Temperature: 0.950000 Total energy: -779.277094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.277094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.277094 (E_RNA) where: Base-Base interactions energy: -557.452 where: short stacking energy: -219.060 Base-Backbone interact. energy: -0.841 local terms energy: -220.983952 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -58.460 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: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -765.175667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.175667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.175667 (E_RNA) where: Base-Base interactions energy: -521.769 where: short stacking energy: -208.557 Base-Backbone interact. energy: -4.064 local terms energy: -239.342191 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -56.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -740.895566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.895566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.895566 (E_RNA) where: Base-Base interactions energy: -513.443 where: short stacking energy: -231.253 Base-Backbone interact. energy: 0.889 local terms energy: -228.341066 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -68.040 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: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -644.416881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.416881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.416881 (E_RNA) where: Base-Base interactions energy: -431.054 where: short stacking energy: -175.456 Base-Backbone interact. energy: 0.030 local terms energy: -213.393119 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -46.595 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: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -605.227063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.227063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.227063 (E_RNA) where: Base-Base interactions energy: -404.693 where: short stacking energy: -185.548 Base-Backbone interact. energy: -0.931 local terms energy: -199.602453 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -45.535 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: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -576.927999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.927999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.927999 (E_RNA) where: Base-Base interactions energy: -372.074 where: short stacking energy: -186.371 Base-Backbone interact. energy: -0.421 local terms energy: -204.433441 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -30.731 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: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -397.912314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.912314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.912314 (E_RNA) where: Base-Base interactions energy: -242.908 where: short stacking energy: -132.124 Base-Backbone interact. energy: -0.267 local terms energy: -154.736877 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -17.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -466.370633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.370633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.370633 (E_RNA) where: Base-Base interactions energy: -290.100 where: short stacking energy: -134.147 Base-Backbone interact. energy: -0.775 local terms energy: -175.495774 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -28.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -209.851717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.851717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.851717 (E_RNA) where: Base-Base interactions energy: -77.474 where: short stacking energy: -65.624 Base-Backbone interact. energy: -0.119 local terms energy: -132.259084 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -2.123 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: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -804.386665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.386665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.386665 (E_RNA) where: Base-Base interactions energy: -573.851 where: short stacking energy: -223.430 Base-Backbone interact. energy: -0.277 local terms energy: -230.258319 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -57.828 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: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -806.494269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.494269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.494269 (E_RNA) where: Base-Base interactions energy: -555.296 where: short stacking energy: -226.025 Base-Backbone interact. energy: -1.220 local terms energy: -249.978980 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -51.351 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -70.924 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: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -782.515091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.515091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.515091 (E_RNA) where: Base-Base interactions energy: -541.310 where: short stacking energy: -223.079 Base-Backbone interact. energy: -0.472 local terms energy: -240.733216 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -60.353 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: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -724.423571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.423571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.423571 (E_RNA) where: Base-Base interactions energy: -497.938 where: short stacking energy: -209.351 Base-Backbone interact. energy: 0.168 local terms energy: -226.653550 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -60.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -635.417531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.417531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.417531 (E_RNA) where: Base-Base interactions energy: -418.560 where: short stacking energy: -173.647 Base-Backbone interact. energy: -0.478 local terms energy: -216.379547 where: bonds (distance) C4'-P energy: -51.228 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -42.046 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: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -620.050077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.050077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.050077 (E_RNA) where: Base-Base interactions energy: -410.459 where: short stacking energy: -176.725 Base-Backbone interact. energy: -0.368 local terms energy: -209.223584 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -46.791 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: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -566.481697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.481697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.481697 (E_RNA) where: Base-Base interactions energy: -373.756 where: short stacking energy: -158.027 Base-Backbone interact. energy: 0.646 local terms energy: -193.371363 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -35.998 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: 58 Temperature: 1.250000 Total energy: -427.521117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.521117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.521117 (E_RNA) where: Base-Base interactions energy: -243.760 where: short stacking energy: -135.990 Base-Backbone interact. energy: -0.725 local terms energy: -183.036239 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -448.632811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.632811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.632811 (E_RNA) where: Base-Base interactions energy: -284.808 where: short stacking energy: -134.407 Base-Backbone interact. energy: 0.601 local terms energy: -164.425705 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -236.758213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.758213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.758213 (E_RNA) where: Base-Base interactions energy: -112.374 where: short stacking energy: -59.848 Base-Backbone interact. energy: -1.104 local terms energy: -123.280221 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -3.885 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: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -801.953486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.953486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.953486 (E_RNA) where: Base-Base interactions energy: -561.881 where: short stacking energy: -217.093 Base-Backbone interact. energy: -1.472 local terms energy: -238.600539 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -49.446 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -63.179 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: 59 Temperature: 0.950000 Total energy: -806.917988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.917988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.917988 (E_RNA) where: Base-Base interactions energy: -556.669 where: short stacking energy: -242.293 Base-Backbone interact. energy: -0.085 local terms energy: -250.164448 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -51.209 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -74.369 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: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -786.643923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.643923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.643923 (E_RNA) where: Base-Base interactions energy: -553.802 where: short stacking energy: -228.729 Base-Backbone interact. energy: -1.011 local terms energy: -231.831192 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -47.325 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -62.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -713.802081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.802081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.802081 (E_RNA) where: Base-Base interactions energy: -479.051 where: short stacking energy: -189.042 Base-Backbone interact. energy: 0.561 local terms energy: -235.312341 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -55.314 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: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -663.910393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.910393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.910393 (E_RNA) where: Base-Base interactions energy: -452.532 where: short stacking energy: -198.036 Base-Backbone interact. energy: 1.673 local terms energy: -213.050901 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -621.715306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.715306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.715306 (E_RNA) where: Base-Base interactions energy: -414.088 where: short stacking energy: -178.455 Base-Backbone interact. energy: -0.171 local terms energy: -207.456300 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -54.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -581.798887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.798887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.798887 (E_RNA) where: Base-Base interactions energy: -397.770 where: short stacking energy: -180.314 Base-Backbone interact. energy: -0.432 local terms energy: -183.596496 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -37.291 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: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -495.718630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.718630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.718630 (E_RNA) where: Base-Base interactions energy: -299.497 where: short stacking energy: -138.459 Base-Backbone interact. energy: -1.409 local terms energy: -194.811823 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -32.627 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: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -399.011620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.011620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.011620 (E_RNA) where: Base-Base interactions energy: -229.431 where: short stacking energy: -94.884 Base-Backbone interact. energy: -0.284 local terms energy: -169.296373 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -11.498 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: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -239.977007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.977007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.977007 (E_RNA) where: Base-Base interactions energy: -111.149 where: short stacking energy: -66.660 Base-Backbone interact. energy: 0.458 local terms energy: -129.286504 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: 0.173 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: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -813.555341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.555341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.555341 (E_RNA) where: Base-Base interactions energy: -564.382 where: short stacking energy: -229.635 Base-Backbone interact. energy: -0.118 local terms energy: -249.054683 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -60.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -808.319330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.319330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.319330 (E_RNA) where: Base-Base interactions energy: -569.238 where: short stacking energy: -242.387 Base-Backbone interact. energy: -0.383 local terms energy: -238.697989 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -66.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -789.019201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.019201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.019201 (E_RNA) where: Base-Base interactions energy: -566.368 where: short stacking energy: -226.229 Base-Backbone interact. energy: -1.273 local terms energy: -221.378406 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -57.416 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -66.170 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: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -701.523417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.523417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.523417 (E_RNA) where: Base-Base interactions energy: -481.798 where: short stacking energy: -193.417 Base-Backbone interact. energy: -0.126 local terms energy: -219.599379 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -48.789 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: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -690.063582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.063582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.063582 (E_RNA) where: Base-Base interactions energy: -469.559 where: short stacking energy: -211.207 Base-Backbone interact. energy: 0.373 local terms energy: -220.878105 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -60.665 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: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -625.902379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.902379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.902379 (E_RNA) where: Base-Base interactions energy: -412.815 where: short stacking energy: -173.150 Base-Backbone interact. energy: -0.956 local terms energy: -212.131049 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -602.767834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.767834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.767834 (E_RNA) where: Base-Base interactions energy: -430.698 where: short stacking energy: -175.440 Base-Backbone interact. energy: -0.055 local terms energy: -172.015424 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -479.365290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.365290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.365290 (E_RNA) where: Base-Base interactions energy: -302.098 where: short stacking energy: -153.965 Base-Backbone interact. energy: -0.504 local terms energy: -176.763765 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -30.929 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: 60 Temperature: 1.300000 Total energy: -401.299305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.299305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.299305 (E_RNA) where: Base-Base interactions energy: -226.761 where: short stacking energy: -118.892 Base-Backbone interact. energy: -0.091 local terms energy: -174.447211 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -24.537 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: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -198.916792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.916792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.916792 (E_RNA) where: Base-Base interactions energy: -64.345 where: short stacking energy: -60.712 Base-Backbone interact. energy: 0.217 local terms energy: -134.788298 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: 7.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -808.625951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.625951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.625951 (E_RNA) where: Base-Base interactions energy: -564.824 where: short stacking energy: -228.920 Base-Backbone interact. energy: -2.943 local terms energy: -240.859103 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -65.968 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: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -800.240672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.240672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.240672 (E_RNA) where: Base-Base interactions energy: -561.129 where: short stacking energy: -238.889 Base-Backbone interact. energy: -0.969 local terms energy: -238.142662 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -64.018 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: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -780.460899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.460899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.460899 (E_RNA) where: Base-Base interactions energy: -550.914 where: short stacking energy: -205.659 Base-Backbone interact. energy: -1.275 local terms energy: -228.271380 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -58.040 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: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -697.428999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.428999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.428999 (E_RNA) where: Base-Base interactions energy: -484.797 where: short stacking energy: -216.741 Base-Backbone interact. energy: 2.337 local terms energy: -214.969145 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -58.221 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: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -656.704702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.704702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.704702 (E_RNA) where: Base-Base interactions energy: -445.424 where: short stacking energy: -193.386 Base-Backbone interact. energy: -0.242 local terms energy: -211.038514 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -54.961 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: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -616.987012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.987012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.987012 (E_RNA) where: Base-Base interactions energy: -413.014 where: short stacking energy: -185.610 Base-Backbone interact. energy: -1.011 local terms energy: -202.962074 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -52.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -605.013919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.013919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.013919 (E_RNA) where: Base-Base interactions energy: -406.045 where: short stacking energy: -184.627 Base-Backbone interact. energy: -0.703 local terms energy: -198.266326 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -28.427 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -499.231941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.231941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.231941 (E_RNA) where: Base-Base interactions energy: -330.121 where: short stacking energy: -147.364 Base-Backbone interact. energy: -0.695 local terms energy: -168.415773 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -31.000 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: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -415.273424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.273424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.273424 (E_RNA) where: Base-Base interactions energy: -247.565 where: short stacking energy: -121.619 Base-Backbone interact. energy: -0.614 local terms energy: -167.094590 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -23.733 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: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -210.516610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.516610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.516610 (E_RNA) where: Base-Base interactions energy: -85.842 where: short stacking energy: -75.584 Base-Backbone interact. energy: 1.405 local terms energy: -126.078972 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: 0.803 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: 62 Temperature: 0.900000 Total energy: -830.481783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.481783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.481783 (E_RNA) where: Base-Base interactions energy: -566.000 where: short stacking energy: -252.797 Base-Backbone interact. energy: -0.267 local terms energy: -264.214355 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -57.509 flat angles C4'-P-C4' energy: -53.682 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -75.587 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: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -796.422607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.422607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.422607 (E_RNA) where: Base-Base interactions energy: -556.261 where: short stacking energy: -219.252 Base-Backbone interact. energy: -0.263 local terms energy: -239.898952 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -59.846 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: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -786.448029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.448029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.448029 (E_RNA) where: Base-Base interactions energy: -559.694 where: short stacking energy: -229.881 Base-Backbone interact. energy: 0.474 local terms energy: -227.228130 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -47.114 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -66.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -690.771695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.771695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.771695 (E_RNA) where: Base-Base interactions energy: -467.534 where: short stacking energy: -202.766 Base-Backbone interact. energy: -0.458 local terms energy: -222.779489 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -60.448 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: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -680.724994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.724994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.724994 (E_RNA) where: Base-Base interactions energy: -452.684 where: short stacking energy: -208.992 Base-Backbone interact. energy: -0.098 local terms energy: -227.943180 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -56.917 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: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -644.726279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.726279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.726279 (E_RNA) where: Base-Base interactions energy: -453.273 where: short stacking energy: -196.329 Base-Backbone interact. energy: -0.153 local terms energy: -191.300461 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -53.873 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: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -595.911697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.911697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.911697 (E_RNA) where: Base-Base interactions energy: -403.579 where: short stacking energy: -183.404 Base-Backbone interact. energy: 0.263 local terms energy: -192.595594 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -21.195 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -493.649344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.649344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.649344 (E_RNA) where: Base-Base interactions energy: -314.073 where: short stacking energy: -152.057 Base-Backbone interact. energy: 0.305 local terms energy: -179.881838 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -48.963 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -33.504 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: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -424.834994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.834994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.834994 (E_RNA) where: Base-Base interactions energy: -272.703 where: short stacking energy: -126.239 Base-Backbone interact. energy: -1.430 local terms energy: -150.702105 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -30.007 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: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -214.101637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.101637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.101637 (E_RNA) where: Base-Base interactions energy: -85.224 where: short stacking energy: -83.402 Base-Backbone interact. energy: 0.103 local terms energy: -128.980342 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: 0.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -819.517148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.517148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.517148 (E_RNA) where: Base-Base interactions energy: -561.541 where: short stacking energy: -247.711 Base-Backbone interact. energy: -0.393 local terms energy: -257.583432 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -73.510 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: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -793.861146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.861146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.861146 (E_RNA) where: Base-Base interactions energy: -552.487 where: short stacking energy: -218.224 Base-Backbone interact. energy: -2.057 local terms energy: -239.317372 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -61.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -762.617313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.617313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.617313 (E_RNA) where: Base-Base interactions energy: -530.487 where: short stacking energy: -206.925 Base-Backbone interact. energy: -1.496 local terms energy: -230.634232 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -57.569 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: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -716.820945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.820945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.820945 (E_RNA) where: Base-Base interactions energy: -491.571 where: short stacking energy: -221.327 Base-Backbone interact. energy: -1.192 local terms energy: -224.057667 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -67.718 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: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -668.598349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.598349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.598349 (E_RNA) where: Base-Base interactions energy: -449.115 where: short stacking energy: -197.077 Base-Backbone interact. energy: -0.357 local terms energy: -219.126658 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -53.161 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: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -684.325233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.325233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.325233 (E_RNA) where: Base-Base interactions energy: -460.292 where: short stacking energy: -209.922 Base-Backbone interact. energy: 0.603 local terms energy: -224.636165 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -57.593 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: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -621.996491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.996491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.996491 (E_RNA) where: Base-Base interactions energy: -413.109 where: short stacking energy: -182.999 Base-Backbone interact. energy: 5.077 local terms energy: -213.964519 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -54.274 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: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -519.776725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.776725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.776725 (E_RNA) where: Base-Base interactions energy: -347.711 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.297 local terms energy: -171.768097 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -393.267392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.267392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.267392 (E_RNA) where: Base-Base interactions energy: -223.865 where: short stacking energy: -107.351 Base-Backbone interact. energy: 3.937 local terms energy: -173.338780 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -15.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -217.984834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.984834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.984834 (E_RNA) where: Base-Base interactions energy: -95.933 where: short stacking energy: -56.612 Base-Backbone interact. energy: -0.147 local terms energy: -121.905460 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: 6.665 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: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -817.917992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.917992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.917992 (E_RNA) where: Base-Base interactions energy: -573.093 where: short stacking energy: -251.693 Base-Backbone interact. energy: -0.611 local terms energy: -244.213249 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -73.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -809.441047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.441047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.441047 (E_RNA) where: Base-Base interactions energy: -573.977 where: short stacking energy: -227.632 Base-Backbone interact. energy: 2.686 local terms energy: -238.149844 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -59.136 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: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -771.422614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.422614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.422614 (E_RNA) where: Base-Base interactions energy: -522.585 where: short stacking energy: -244.724 Base-Backbone interact. energy: -0.485 local terms energy: -248.352749 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -48.655 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -73.447 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: 64 Temperature: 1.050000 Total energy: -752.182680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.182680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.182680 (E_RNA) where: Base-Base interactions energy: -540.398 where: short stacking energy: -208.737 Base-Backbone interact. energy: -1.570 local terms energy: -210.214540 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -54.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -670.996891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.996891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.996891 (E_RNA) where: Base-Base interactions energy: -446.794 where: short stacking energy: -196.581 Base-Backbone interact. energy: -0.776 local terms energy: -223.426800 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -57.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -665.335171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.335171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.335171 (E_RNA) where: Base-Base interactions energy: -463.728 where: short stacking energy: -205.999 Base-Backbone interact. energy: -0.624 local terms energy: -200.982449 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -54.245 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: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -591.073824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.073824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.073824 (E_RNA) where: Base-Base interactions energy: -382.281 where: short stacking energy: -172.939 Base-Backbone interact. energy: -0.709 local terms energy: -208.083891 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -32.759 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: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -525.764282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.764282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.764282 (E_RNA) where: Base-Base interactions energy: -324.952 where: short stacking energy: -142.452 Base-Backbone interact. energy: 1.949 local terms energy: -202.761447 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -445.981931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.981931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.981931 (E_RNA) where: Base-Base interactions energy: -269.674 where: short stacking energy: -122.385 Base-Backbone interact. energy: -0.450 local terms energy: -175.858235 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -33.361 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: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -221.881014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.881014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.881014 (E_RNA) where: Base-Base interactions energy: -88.264 where: short stacking energy: -53.106 Base-Backbone interact. energy: -1.248 local terms energy: -132.368925 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: 6.508 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: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -819.403633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.403633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.403633 (E_RNA) where: Base-Base interactions energy: -580.968 where: short stacking energy: -236.907 Base-Backbone interact. energy: -0.551 local terms energy: -237.884952 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -60.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -807.220837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.220837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.220837 (E_RNA) where: Base-Base interactions energy: -574.328 where: short stacking energy: -208.639 Base-Backbone interact. energy: 0.348 local terms energy: -233.241179 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -51.375 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -59.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -741.653047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.653047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.653047 (E_RNA) where: Base-Base interactions energy: -493.704 where: short stacking energy: -230.784 Base-Backbone interact. energy: -0.548 local terms energy: -247.400601 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -72.217 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: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -756.343847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.343847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.343847 (E_RNA) where: Base-Base interactions energy: -551.878 where: short stacking energy: -218.188 Base-Backbone interact. energy: 0.448 local terms energy: -204.914477 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -52.955 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: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -685.146582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.146582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.146582 (E_RNA) where: Base-Base interactions energy: -448.807 where: short stacking energy: -212.934 Base-Backbone interact. energy: -0.497 local terms energy: -235.842427 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -60.035 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: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -648.084723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.084723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.084723 (E_RNA) where: Base-Base interactions energy: -442.115 where: short stacking energy: -193.793 Base-Backbone interact. energy: -0.212 local terms energy: -205.757190 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -53.076 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: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -582.250975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.250975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.250975 (E_RNA) where: Base-Base interactions energy: -385.933 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.927 local terms energy: -195.390878 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -42.270 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: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -507.015728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.015728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.015728 (E_RNA) where: Base-Base interactions energy: -338.808 where: short stacking energy: -156.614 Base-Backbone interact. energy: -0.337 local terms energy: -167.870837 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -48.723 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -34.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -388.337809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.337809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.337809 (E_RNA) where: Base-Base interactions energy: -218.199 where: short stacking energy: -103.303 Base-Backbone interact. energy: -0.289 local terms energy: -169.849516 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -16.234 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: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -225.401022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.401022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.401022 (E_RNA) where: Base-Base interactions energy: -118.838 where: short stacking energy: -68.381 Base-Backbone interact. energy: -2.300 local terms energy: -104.262603 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -3.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -818.283451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.283451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.283451 (E_RNA) where: Base-Base interactions energy: -575.638 where: short stacking energy: -223.945 Base-Backbone interact. energy: -1.664 local terms energy: -240.982186 where: bonds (distance) C4'-P energy: -46.673 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -54.750 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: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -806.447347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.447347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.447347 (E_RNA) where: Base-Base interactions energy: -554.518 where: short stacking energy: -238.120 Base-Backbone interact. energy: -1.072 local terms energy: -250.857213 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -69.340 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: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -797.374104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.374104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.374104 (E_RNA) where: Base-Base interactions energy: -561.875 where: short stacking energy: -220.152 Base-Backbone interact. energy: 1.094 local terms energy: -236.592589 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -63.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -724.366682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.366682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.366682 (E_RNA) where: Base-Base interactions energy: -484.812 where: short stacking energy: -212.303 Base-Backbone interact. energy: -0.270 local terms energy: -239.284320 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -69.100 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: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -686.825625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.825625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.825625 (E_RNA) where: Base-Base interactions energy: -452.989 where: short stacking energy: -205.202 Base-Backbone interact. energy: -0.694 local terms energy: -233.142290 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -53.161 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: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -654.117148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.117148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.117148 (E_RNA) where: Base-Base interactions energy: -443.107 where: short stacking energy: -192.005 Base-Backbone interact. energy: 0.215 local terms energy: -211.225806 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -53.935 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: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -580.832231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.832231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.832231 (E_RNA) where: Base-Base interactions energy: -392.606 where: short stacking energy: -172.410 Base-Backbone interact. energy: -1.395 local terms energy: -186.830936 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -21.330 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -467.352363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.352363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.352363 (E_RNA) where: Base-Base interactions energy: -299.261 where: short stacking energy: -151.754 Base-Backbone interact. energy: 1.159 local terms energy: -169.250313 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -26.618 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: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -412.202581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.202581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.202581 (E_RNA) where: Base-Base interactions energy: -233.912 where: short stacking energy: -125.225 Base-Backbone interact. energy: 1.492 local terms energy: -179.782753 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -51.512 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -19.567 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: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -205.286485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.286485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.286485 (E_RNA) where: Base-Base interactions energy: -76.668 where: short stacking energy: -68.329 Base-Backbone interact. energy: 0.524 local terms energy: -129.142690 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -4.904 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: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -821.489429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.489429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.489429 (E_RNA) where: Base-Base interactions energy: -573.591 where: short stacking energy: -216.428 Base-Backbone interact. energy: -1.229 local terms energy: -246.669098 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -54.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -817.440266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.440266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.440266 (E_RNA) where: Base-Base interactions energy: -581.694 where: short stacking energy: -246.019 Base-Backbone interact. energy: -0.818 local terms energy: -234.927973 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -68.525 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: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -786.224753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.224753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.224753 (E_RNA) where: Base-Base interactions energy: -559.371 where: short stacking energy: -207.027 Base-Backbone interact. energy: 9.212 local terms energy: -236.066128 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -49.196 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -57.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -740.951805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.951805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.951805 (E_RNA) where: Base-Base interactions energy: -504.150 where: short stacking energy: -218.463 Base-Backbone interact. energy: -0.799 local terms energy: -236.003105 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -60.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -685.364426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.364426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.364426 (E_RNA) where: Base-Base interactions energy: -457.890 where: short stacking energy: -198.032 Base-Backbone interact. energy: -0.827 local terms energy: -226.647283 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -47.677 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -55.861 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: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -650.527573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.527573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.527573 (E_RNA) where: Base-Base interactions energy: -461.967 where: short stacking energy: -194.693 Base-Backbone interact. energy: 2.208 local terms energy: -190.768223 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -596.340404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.340404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.340404 (E_RNA) where: Base-Base interactions energy: -407.093 where: short stacking energy: -183.633 Base-Backbone interact. energy: -0.872 local terms energy: -188.376028 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -39.252 tors. eta vs tors. theta energy: -47.388 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: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -467.810892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.810892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.810892 (E_RNA) where: Base-Base interactions energy: -303.945 where: short stacking energy: -155.506 Base-Backbone interact. energy: -1.016 local terms energy: -162.849933 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -32.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -384.035041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.035041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.035041 (E_RNA) where: Base-Base interactions energy: -227.360 where: short stacking energy: -121.680 Base-Backbone interact. energy: -1.206 local terms energy: -155.469302 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -18.216 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: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -213.627544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.627544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.627544 (E_RNA) where: Base-Base interactions energy: -84.462 where: short stacking energy: -70.198 Base-Backbone interact. energy: -0.883 local terms energy: -128.282424 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -1.295 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: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -834.020742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.020742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.020742 (E_RNA) where: Base-Base interactions energy: -591.467 where: short stacking energy: -255.961 Base-Backbone interact. energy: -2.249 local terms energy: -240.304101 where: bonds (distance) C4'-P energy: -49.998 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -51.069 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -66.804 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: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -816.285011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.285011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.285011 (E_RNA) where: Base-Base interactions energy: -587.775 where: short stacking energy: -224.916 Base-Backbone interact. energy: -0.396 local terms energy: -228.114378 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -57.291 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: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -781.367202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.367202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.367202 (E_RNA) where: Base-Base interactions energy: -553.104 where: short stacking energy: -222.903 Base-Backbone interact. energy: -1.289 local terms energy: -226.975114 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -60.383 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: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -718.055184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.055184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.055184 (E_RNA) where: Base-Base interactions energy: -489.319 where: short stacking energy: -208.156 Base-Backbone interact. energy: -1.039 local terms energy: -227.696663 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -53.457 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -61.063 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: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -683.073176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.073176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.073176 (E_RNA) where: Base-Base interactions energy: -468.147 where: short stacking energy: -193.304 Base-Backbone interact. energy: -1.662 local terms energy: -213.264853 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -51.120 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: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -668.456100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.456100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.456100 (E_RNA) where: Base-Base interactions energy: -457.849 where: short stacking energy: -204.808 Base-Backbone interact. energy: 1.485 local terms energy: -212.091713 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -57.186 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: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -586.751348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.751348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.751348 (E_RNA) where: Base-Base interactions energy: -396.122 where: short stacking energy: -173.447 Base-Backbone interact. energy: -0.761 local terms energy: -189.868446 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -49.340 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: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -458.038278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.038278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.038278 (E_RNA) where: Base-Base interactions energy: -286.253 where: short stacking energy: -142.619 Base-Backbone interact. energy: 0.180 local terms energy: -171.965594 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -30.067 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: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -362.340538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.340538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.340538 (E_RNA) where: Base-Base interactions energy: -204.976 where: short stacking energy: -91.100 Base-Backbone interact. energy: -0.465 local terms energy: -156.899872 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -15.914 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: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -220.817017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.817017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.817017 (E_RNA) where: Base-Base interactions energy: -92.096 where: short stacking energy: -54.549 Base-Backbone interact. energy: -0.077 local terms energy: -128.644845 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: 0.709 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: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -812.107938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.107938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.107938 (E_RNA) where: Base-Base interactions energy: -556.299 where: short stacking energy: -241.589 Base-Backbone interact. energy: -0.478 local terms energy: -255.330276 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -70.574 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: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -812.348762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.348762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.348762 (E_RNA) where: Base-Base interactions energy: -594.668 where: short stacking energy: -216.178 Base-Backbone interact. energy: -0.630 local terms energy: -217.051428 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -58.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -790.382315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.382315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.382315 (E_RNA) where: Base-Base interactions energy: -559.679 where: short stacking energy: -231.013 Base-Backbone interact. energy: -0.525 local terms energy: -230.178856 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -54.425 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -60.843 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: 69 Temperature: 1.050000 Total energy: -729.539974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.539974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.539974 (E_RNA) where: Base-Base interactions energy: -496.514 where: short stacking energy: -230.611 Base-Backbone interact. energy: 2.854 local terms energy: -235.880122 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -45.937 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -67.029 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: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -694.340471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.340471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.340471 (E_RNA) where: Base-Base interactions energy: -478.277 where: short stacking energy: -219.465 Base-Backbone interact. energy: 0.001 local terms energy: -216.065082 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -58.788 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: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -651.528961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.528961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.528961 (E_RNA) where: Base-Base interactions energy: -436.001 where: short stacking energy: -200.124 Base-Backbone interact. energy: -0.085 local terms energy: -215.442819 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -57.955 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: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -557.051840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.051840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.051840 (E_RNA) where: Base-Base interactions energy: -383.225 where: short stacking energy: -166.512 Base-Backbone interact. energy: -1.675 local terms energy: -172.151979 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -36.606 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: 69 Temperature: 1.250000 Total energy: -481.253679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.253679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.253679 (E_RNA) where: Base-Base interactions energy: -292.547 where: short stacking energy: -136.601 Base-Backbone interact. energy: -0.420 local terms energy: -188.286226 where: bonds (distance) C4'-P energy: -51.004 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -24.129 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -402.383315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.383315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.383315 (E_RNA) where: Base-Base interactions energy: -227.835 where: short stacking energy: -112.885 Base-Backbone interact. energy: -0.541 local terms energy: -174.007824 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -21.697 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: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -204.899152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.899152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.899152 (E_RNA) where: Base-Base interactions energy: -97.718 where: short stacking energy: -58.017 Base-Backbone interact. energy: 2.404 local terms energy: -109.584555 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: 9.312 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: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -837.231398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.231398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.231398 (E_RNA) where: Base-Base interactions energy: -579.350 where: short stacking energy: -244.154 Base-Backbone interact. energy: -0.656 local terms energy: -257.225002 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -54.371 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -75.830 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: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -800.794759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.794759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.794759 (E_RNA) where: Base-Base interactions energy: -556.591 where: short stacking energy: -211.370 Base-Backbone interact. energy: -1.844 local terms energy: -242.360728 where: bonds (distance) C4'-P energy: -49.429 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -62.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -776.059652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.059652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.059652 (E_RNA) where: Base-Base interactions energy: -545.098 where: short stacking energy: -215.949 Base-Backbone interact. energy: 1.618 local terms energy: -232.578786 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -59.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -727.532460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.532460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.532460 (E_RNA) where: Base-Base interactions energy: -514.027 where: short stacking energy: -229.173 Base-Backbone interact. energy: 3.376 local terms energy: -216.881492 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -62.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -690.094378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.094378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.094378 (E_RNA) where: Base-Base interactions energy: -464.536 where: short stacking energy: -215.029 Base-Backbone interact. energy: -0.474 local terms energy: -225.084977 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -60.577 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: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -687.276492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.276492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.276492 (E_RNA) where: Base-Base interactions energy: -464.269 where: short stacking energy: -207.635 Base-Backbone interact. energy: -1.386 local terms energy: -221.621827 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -65.722 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: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -538.671338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.671338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.671338 (E_RNA) where: Base-Base interactions energy: -343.586 where: short stacking energy: -149.038 Base-Backbone interact. energy: -0.957 local terms energy: -194.128352 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -39.560 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: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -513.184545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.184545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.184545 (E_RNA) where: Base-Base interactions energy: -335.653 where: short stacking energy: -142.646 Base-Backbone interact. energy: 3.248 local terms energy: -180.779774 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -40.075 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: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -382.339420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.339420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.339420 (E_RNA) where: Base-Base interactions energy: -206.202 where: short stacking energy: -115.588 Base-Backbone interact. energy: -0.281 local terms energy: -175.856982 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -26.021 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: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -202.139171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.139171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.139171 (E_RNA) where: Base-Base interactions energy: -77.912 where: short stacking energy: -75.858 Base-Backbone interact. energy: -0.554 local terms energy: -123.673259 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -1.900 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: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -838.304221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.304221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.304221 (E_RNA) where: Base-Base interactions energy: -589.698 where: short stacking energy: -261.789 Base-Backbone interact. energy: -0.358 local terms energy: -248.247684 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -57.808 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -76.324 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: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -804.645940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.645940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.645940 (E_RNA) where: Base-Base interactions energy: -580.224 where: short stacking energy: -228.211 Base-Backbone interact. energy: -0.307 local terms energy: -224.115626 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -59.651 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: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -795.382904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.382904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.382904 (E_RNA) where: Base-Base interactions energy: -556.020 where: short stacking energy: -211.358 Base-Backbone interact. energy: 1.266 local terms energy: -240.629110 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -53.160 flat angles C4'-P-C4' energy: -56.191 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -53.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -712.229174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.229174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.229174 (E_RNA) where: Base-Base interactions energy: -483.351 where: short stacking energy: -200.510 Base-Backbone interact. energy: -0.845 local terms energy: -228.032682 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -713.680850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.680850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.680850 (E_RNA) where: Base-Base interactions energy: -492.246 where: short stacking energy: -214.378 Base-Backbone interact. energy: -0.379 local terms energy: -221.055512 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -57.816 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: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -674.086986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.086986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.086986 (E_RNA) where: Base-Base interactions energy: -459.314 where: short stacking energy: -203.963 Base-Backbone interact. energy: 1.987 local terms energy: -216.760114 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -61.083 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: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -546.082614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.082614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.082614 (E_RNA) where: Base-Base interactions energy: -363.490 where: short stacking energy: -172.686 Base-Backbone interact. energy: -0.859 local terms energy: -181.733298 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -34.170 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: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -547.937217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.937217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.937217 (E_RNA) where: Base-Base interactions energy: -371.910 where: short stacking energy: -161.151 Base-Backbone interact. energy: 1.467 local terms energy: -177.493603 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -40.262 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: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -394.147565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.147565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.147565 (E_RNA) where: Base-Base interactions energy: -253.919 where: short stacking energy: -102.831 Base-Backbone interact. energy: 1.039 local terms energy: -141.268005 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -7.469 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: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -221.140216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.140216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.140216 (E_RNA) where: Base-Base interactions energy: -82.698 where: short stacking energy: -66.764 Base-Backbone interact. energy: 3.800 local terms energy: -142.242303 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: 2.081 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: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -832.274685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.274685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.274685 (E_RNA) where: Base-Base interactions energy: -577.933 where: short stacking energy: -249.400 Base-Backbone interact. energy: -0.204 local terms energy: -254.138269 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -73.936 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: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -802.637984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.637984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.637984 (E_RNA) where: Base-Base interactions energy: -566.045 where: short stacking energy: -223.321 Base-Backbone interact. energy: -0.163 local terms energy: -236.429294 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -39.087 tors. eta vs tors. theta energy: -64.913 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: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -797.752997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.752997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.752997 (E_RNA) where: Base-Base interactions energy: -556.970 where: short stacking energy: -217.707 Base-Backbone interact. energy: 2.299 local terms energy: -243.082601 where: bonds (distance) C4'-P energy: -52.060 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -51.342 flat angles P-C4'-P energy: -42.794 tors. eta vs tors. theta energy: -52.779 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: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -746.642619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.642619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.642619 (E_RNA) where: Base-Base interactions energy: -511.725 where: short stacking energy: -223.552 Base-Backbone interact. energy: 0.650 local terms energy: -235.567360 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -51.500 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -65.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -700.465468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.465468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.465468 (E_RNA) where: Base-Base interactions energy: -481.218 where: short stacking energy: -205.088 Base-Backbone interact. energy: 0.186 local terms energy: -219.433655 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -57.784 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: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -677.531051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.531051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.531051 (E_RNA) where: Base-Base interactions energy: -465.862 where: short stacking energy: -204.763 Base-Backbone interact. energy: -0.315 local terms energy: -211.353773 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -57.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -581.266471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.266471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.266471 (E_RNA) where: Base-Base interactions energy: -369.697 where: short stacking energy: -186.098 Base-Backbone interact. energy: -0.904 local terms energy: -210.664833 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -27.120 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: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -520.856122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.856122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.856122 (E_RNA) where: Base-Base interactions energy: -356.068 where: short stacking energy: -149.695 Base-Backbone interact. energy: 0.068 local terms energy: -164.856337 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -20.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -457.789815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.789815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.789815 (E_RNA) where: Base-Base interactions energy: -292.991 where: short stacking energy: -133.586 Base-Backbone interact. energy: 0.550 local terms energy: -165.349393 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -30.945 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: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -210.020371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.020371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.020371 (E_RNA) where: Base-Base interactions energy: -85.279 where: short stacking energy: -63.379 Base-Backbone interact. energy: -1.856 local terms energy: -122.885366 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: 6.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -827.893822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.893822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.893822 (E_RNA) where: Base-Base interactions energy: -581.276 where: short stacking energy: -252.470 Base-Backbone interact. energy: 0.964 local terms energy: -247.582235 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -39.248 tors. eta vs tors. theta energy: -71.490 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: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -783.178920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.178920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.178920 (E_RNA) where: Base-Base interactions energy: -540.689 where: short stacking energy: -204.128 Base-Backbone interact. energy: -1.293 local terms energy: -241.196693 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -60.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -782.550211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.550211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.550211 (E_RNA) where: Base-Base interactions energy: -549.025 where: short stacking energy: -214.154 Base-Backbone interact. energy: 3.028 local terms energy: -236.553352 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -61.901 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: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -729.003872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.003872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.003872 (E_RNA) where: Base-Base interactions energy: -495.303 where: short stacking energy: -213.637 Base-Backbone interact. energy: -0.293 local terms energy: -233.407575 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -59.272 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: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -677.577089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.577089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.577089 (E_RNA) where: Base-Base interactions energy: -453.877 where: short stacking energy: -202.198 Base-Backbone interact. energy: 0.190 local terms energy: -223.889647 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -49.135 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -54.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -693.707339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.707339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.707339 (E_RNA) where: Base-Base interactions energy: -458.183 where: short stacking energy: -198.000 Base-Backbone interact. energy: -0.019 local terms energy: -235.505399 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -55.939 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: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -570.574373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.574373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.574373 (E_RNA) where: Base-Base interactions energy: -390.885 where: short stacking energy: -152.459 Base-Backbone interact. energy: -1.298 local terms energy: -178.391712 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -528.800010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.800010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.800010 (E_RNA) where: Base-Base interactions energy: -362.575 where: short stacking energy: -155.884 Base-Backbone interact. energy: -0.659 local terms energy: -165.566198 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -42.289 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: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -435.162773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.162773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.162773 (E_RNA) where: Base-Base interactions energy: -265.890 where: short stacking energy: -115.517 Base-Backbone interact. energy: 0.283 local terms energy: -169.556296 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -210.586166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.586166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.586166 (E_RNA) where: Base-Base interactions energy: -90.909 where: short stacking energy: -54.673 Base-Backbone interact. energy: -0.106 local terms energy: -119.571062 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: 12.497 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: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -835.836319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.836319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.836319 (E_RNA) where: Base-Base interactions energy: -574.290 where: short stacking energy: -262.194 Base-Backbone interact. energy: -1.807 local terms energy: -259.739282 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -54.532 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -75.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -791.844549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.844549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.844549 (E_RNA) where: Base-Base interactions energy: -566.860 where: short stacking energy: -225.222 Base-Backbone interact. energy: -0.646 local terms energy: -224.338941 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -54.495 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -59.348 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: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -797.025428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.025428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.025428 (E_RNA) where: Base-Base interactions energy: -549.888 where: short stacking energy: -208.105 Base-Backbone interact. energy: 1.109 local terms energy: -248.246130 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -63.081 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: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -746.532250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.532250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.532250 (E_RNA) where: Base-Base interactions energy: -527.320 where: short stacking energy: -221.749 Base-Backbone interact. energy: -0.223 local terms energy: -218.989760 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -67.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -673.164371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.164371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.164371 (E_RNA) where: Base-Base interactions energy: -446.465 where: short stacking energy: -220.590 Base-Backbone interact. energy: 0.080 local terms energy: -226.779147 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -62.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -633.580286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.580286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.580286 (E_RNA) where: Base-Base interactions energy: -422.767 where: short stacking energy: -187.392 Base-Backbone interact. energy: -0.452 local terms energy: -210.361403 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -31.566 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: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -601.298211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.298211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.298211 (E_RNA) where: Base-Base interactions energy: -397.734 where: short stacking energy: -162.443 Base-Backbone interact. energy: -1.816 local terms energy: -201.748264 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -45.738 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: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -532.553840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.553840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.553840 (E_RNA) where: Base-Base interactions energy: -342.285 where: short stacking energy: -160.269 Base-Backbone interact. energy: 0.255 local terms energy: -190.523519 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -26.796 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: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -422.318125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.318125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.318125 (E_RNA) where: Base-Base interactions energy: -246.476 where: short stacking energy: -116.858 Base-Backbone interact. energy: -1.222 local terms energy: -174.620477 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -27.252 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: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -199.715650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.715650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.715650 (E_RNA) where: Base-Base interactions energy: -72.149 where: short stacking energy: -60.450 Base-Backbone interact. energy: 4.067 local terms energy: -131.633943 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: 4.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -828.664170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.664170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.664170 (E_RNA) where: Base-Base interactions energy: -571.916 where: short stacking energy: -249.744 Base-Backbone interact. energy: -1.943 local terms energy: -254.804984 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -51.899 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -70.385 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: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -798.428597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.428597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.428597 (E_RNA) where: Base-Base interactions energy: -572.701 where: short stacking energy: -234.696 Base-Backbone interact. energy: 3.115 local terms energy: -228.841859 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -59.551 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: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -760.078919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.078919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.078919 (E_RNA) where: Base-Base interactions energy: -537.511 where: short stacking energy: -209.932 Base-Backbone interact. energy: 1.031 local terms energy: -223.598273 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -60.020 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: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -769.672166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.672166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.672166 (E_RNA) where: Base-Base interactions energy: -534.143 where: short stacking energy: -239.919 Base-Backbone interact. energy: 0.107 local terms energy: -235.636358 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -68.622 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: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -673.222210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.222210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.222210 (E_RNA) where: Base-Base interactions energy: -457.504 where: short stacking energy: -212.259 Base-Backbone interact. energy: -0.416 local terms energy: -215.301283 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -54.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -636.573987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.573987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.573987 (E_RNA) where: Base-Base interactions energy: -423.236 where: short stacking energy: -177.373 Base-Backbone interact. energy: -0.438 local terms energy: -212.900052 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -31.988 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: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -564.799187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.799187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.799187 (E_RNA) where: Base-Base interactions energy: -365.698 where: short stacking energy: -163.777 Base-Backbone interact. energy: -1.296 local terms energy: -197.804925 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -53.026 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -41.429 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: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -499.671533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.671533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.671533 (E_RNA) where: Base-Base interactions energy: -314.826 where: short stacking energy: -142.588 Base-Backbone interact. energy: -0.692 local terms energy: -184.153930 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -30.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -447.179985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.179985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.179985 (E_RNA) where: Base-Base interactions energy: -265.190 where: short stacking energy: -119.360 Base-Backbone interact. energy: -0.570 local terms energy: -181.420479 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -23.594 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: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -200.840167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.840167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.840167 (E_RNA) where: Base-Base interactions energy: -69.119 where: short stacking energy: -62.005 Base-Backbone interact. energy: -1.142 local terms energy: -130.579085 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -19.565 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: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -814.678713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.678713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.678713 (E_RNA) where: Base-Base interactions energy: -568.617 where: short stacking energy: -229.021 Base-Backbone interact. energy: 2.200 local terms energy: -248.262101 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -53.803 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -61.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -832.247543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.247543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.247543 (E_RNA) where: Base-Base interactions energy: -571.169 where: short stacking energy: -259.982 Base-Backbone interact. energy: -1.279 local terms energy: -259.799779 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -54.384 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -76.790 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: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -763.300190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.300190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.300190 (E_RNA) where: Base-Base interactions energy: -531.465 where: short stacking energy: -201.670 Base-Backbone interact. energy: -1.472 local terms energy: -230.363575 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -39.267 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -731.137839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.137839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.137839 (E_RNA) where: Base-Base interactions energy: -504.476 where: short stacking energy: -219.045 Base-Backbone interact. energy: -0.839 local terms energy: -225.823326 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -64.930 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: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -673.577214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.577214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.577214 (E_RNA) where: Base-Base interactions energy: -471.541 where: short stacking energy: -206.290 Base-Backbone interact. energy: -0.186 local terms energy: -201.850950 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -62.416 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: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -684.786235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.786235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.786235 (E_RNA) where: Base-Base interactions energy: -464.285 where: short stacking energy: -202.595 Base-Backbone interact. energy: -1.100 local terms energy: -219.401653 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -58.015 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: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -561.268759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.268759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.268759 (E_RNA) where: Base-Base interactions energy: -385.526 where: short stacking energy: -175.482 Base-Backbone interact. energy: -0.727 local terms energy: -175.015079 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -43.428 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: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -538.893260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.893260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.893260 (E_RNA) where: Base-Base interactions energy: -337.372 where: short stacking energy: -145.980 Base-Backbone interact. energy: -1.349 local terms energy: -200.171933 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -40.891 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: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -389.705181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.705181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.705181 (E_RNA) where: Base-Base interactions energy: -234.210 where: short stacking energy: -119.944 Base-Backbone interact. energy: -0.301 local terms energy: -155.193779 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -28.948 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: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -212.980965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.980965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.980965 (E_RNA) where: Base-Base interactions energy: -74.724 where: short stacking energy: -61.675 Base-Backbone interact. energy: -0.260 local terms energy: -137.996432 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: 2.626 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: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -813.965961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.965961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.965961 (E_RNA) where: Base-Base interactions energy: -576.053 where: short stacking energy: -242.497 Base-Backbone interact. energy: 3.457 local terms energy: -241.370456 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -62.171 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: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -825.974312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.974312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.974312 (E_RNA) where: Base-Base interactions energy: -575.357 where: short stacking energy: -243.252 Base-Backbone interact. energy: -0.317 local terms energy: -250.300003 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -70.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -787.028433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.028433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.028433 (E_RNA) where: Base-Base interactions energy: -564.104 where: short stacking energy: -213.330 Base-Backbone interact. energy: 0.525 local terms energy: -223.449845 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -62.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -689.108217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.108217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.108217 (E_RNA) where: Base-Base interactions energy: -461.944 where: short stacking energy: -205.480 Base-Backbone interact. energy: -1.604 local terms energy: -225.560278 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -59.420 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: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -738.467181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.467181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.467181 (E_RNA) where: Base-Base interactions energy: -519.550 where: short stacking energy: -217.025 Base-Backbone interact. energy: -1.572 local terms energy: -217.344698 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -65.358 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: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -657.829313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.829313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.829313 (E_RNA) where: Base-Base interactions energy: -455.272 where: short stacking energy: -183.113 Base-Backbone interact. energy: -1.207 local terms energy: -201.350841 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -54.191 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: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -588.229704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.229704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.229704 (E_RNA) where: Base-Base interactions energy: -388.923 where: short stacking energy: -180.373 Base-Backbone interact. energy: 0.019 local terms energy: -199.325529 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -21.155 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -535.183031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.183031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.183031 (E_RNA) where: Base-Base interactions energy: -345.176 where: short stacking energy: -148.674 Base-Backbone interact. energy: 1.606 local terms energy: -191.613346 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -37.998 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: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -377.219014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.219014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.219014 (E_RNA) where: Base-Base interactions energy: -224.537 where: short stacking energy: -115.030 Base-Backbone interact. energy: -0.482 local terms energy: -152.199602 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -20.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -261.617931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.617931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.617931 (E_RNA) where: Base-Base interactions energy: -134.425 where: short stacking energy: -86.909 Base-Backbone interact. energy: 0.265 local terms energy: -127.457508 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -1.078 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: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -823.159090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.159090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.159090 (E_RNA) where: Base-Base interactions energy: -554.528 where: short stacking energy: -250.337 Base-Backbone interact. energy: -1.303 local terms energy: -267.327619 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -59.258 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -70.872 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: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -805.354522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.354522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.354522 (E_RNA) where: Base-Base interactions energy: -555.917 where: short stacking energy: -223.987 Base-Backbone interact. energy: 1.097 local terms energy: -250.534309 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -54.785 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -65.521 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: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -781.957228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.957228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.957228 (E_RNA) where: Base-Base interactions energy: -558.982 where: short stacking energy: -231.412 Base-Backbone interact. energy: 0.351 local terms energy: -223.326242 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -51.427 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -58.063 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: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -695.787150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.787150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.787150 (E_RNA) where: Base-Base interactions energy: -468.036 where: short stacking energy: -213.206 Base-Backbone interact. energy: -0.382 local terms energy: -227.369952 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -65.015 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: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -740.324646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.324646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.324646 (E_RNA) where: Base-Base interactions energy: -515.588 where: short stacking energy: -226.444 Base-Backbone interact. energy: 0.096 local terms energy: -224.832688 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -68.720 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: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -669.480642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.480642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.480642 (E_RNA) where: Base-Base interactions energy: -464.608 where: short stacking energy: -176.340 Base-Backbone interact. energy: -0.987 local terms energy: -203.886343 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -52.269 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: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -583.913347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.913347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.913347 (E_RNA) where: Base-Base interactions energy: -399.591 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.747 local terms energy: -183.575340 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -562.321048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.321048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.321048 (E_RNA) where: Base-Base interactions energy: -379.010 where: short stacking energy: -177.673 Base-Backbone interact. energy: -0.296 local terms energy: -183.015334 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -41.908 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: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -379.903479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.903479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.903479 (E_RNA) where: Base-Base interactions energy: -245.137 where: short stacking energy: -105.456 Base-Backbone interact. energy: 0.442 local terms energy: -135.208671 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -14.981 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: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -230.168846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.168846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.168846 (E_RNA) where: Base-Base interactions energy: -112.292 where: short stacking energy: -72.091 Base-Backbone interact. energy: 2.930 local terms energy: -120.806778 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: 6.604 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: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -819.728641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.728641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.728641 (E_RNA) where: Base-Base interactions energy: -569.781 where: short stacking energy: -237.042 Base-Backbone interact. energy: -0.882 local terms energy: -249.065348 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -70.638 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: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -820.283365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.283365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.283365 (E_RNA) where: Base-Base interactions energy: -579.232 where: short stacking energy: -229.296 Base-Backbone interact. energy: -0.211 local terms energy: -240.839668 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -49.970 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -62.793 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: 79 Temperature: 1.000000 Total energy: -790.560938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.560938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.560938 (E_RNA) where: Base-Base interactions energy: -555.599 where: short stacking energy: -213.878 Base-Backbone interact. energy: 1.570 local terms energy: -236.531675 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -59.615 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: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -740.700966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.700966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.700966 (E_RNA) where: Base-Base interactions energy: -520.604 where: short stacking energy: -231.373 Base-Backbone interact. energy: -0.633 local terms energy: -219.463581 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -56.161 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -66.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -708.277688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.277688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.277688 (E_RNA) where: Base-Base interactions energy: -482.935 where: short stacking energy: -202.682 Base-Backbone interact. energy: 0.594 local terms energy: -225.936470 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -63.880 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: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -697.114904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.114904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.114904 (E_RNA) where: Base-Base interactions energy: -488.327 where: short stacking energy: -198.884 Base-Backbone interact. energy: -1.073 local terms energy: -207.715456 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -61.973 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: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -597.995855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.995855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.995855 (E_RNA) where: Base-Base interactions energy: -408.293 where: short stacking energy: -172.561 Base-Backbone interact. energy: 2.438 local terms energy: -192.140155 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -39.515 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: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -546.344732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.344732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.344732 (E_RNA) where: Base-Base interactions energy: -360.762 where: short stacking energy: -151.971 Base-Backbone interact. energy: -0.807 local terms energy: -184.776074 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -40.185 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: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -397.229581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.229581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.229581 (E_RNA) where: Base-Base interactions energy: -248.088 where: short stacking energy: -129.520 Base-Backbone interact. energy: 1.133 local terms energy: -150.274103 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -14.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -258.264911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.264911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.264911 (E_RNA) where: Base-Base interactions energy: -121.241 where: short stacking energy: -74.304 Base-Backbone interact. energy: 1.782 local terms energy: -138.806347 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -1.636 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: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -823.635815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.635815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.635815 (E_RNA) where: Base-Base interactions energy: -561.904 where: short stacking energy: -246.381 Base-Backbone interact. energy: -0.371 local terms energy: -261.360919 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -77.486 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: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -792.594788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.594788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.594788 (E_RNA) where: Base-Base interactions energy: -559.064 where: short stacking energy: -220.115 Base-Backbone interact. energy: 4.691 local terms energy: -238.221251 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -60.380 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: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -791.833325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.833325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.833325 (E_RNA) where: Base-Base interactions energy: -543.434 where: short stacking energy: -202.781 Base-Backbone interact. energy: -0.217 local terms energy: -248.182313 where: bonds (distance) C4'-P energy: -54.116 bonds (distance) P-C4' energy: -51.462 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -55.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -734.416054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.416054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.416054 (E_RNA) where: Base-Base interactions energy: -510.549 where: short stacking energy: -219.970 Base-Backbone interact. energy: -0.868 local terms energy: -222.999530 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -66.274 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: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -707.270164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.270164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.270164 (E_RNA) where: Base-Base interactions energy: -478.374 where: short stacking energy: -233.451 Base-Backbone interact. energy: 0.277 local terms energy: -229.172238 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -70.131 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: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -675.925644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.925644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.925644 (E_RNA) where: Base-Base interactions energy: -463.697 where: short stacking energy: -203.363 Base-Backbone interact. energy: -0.425 local terms energy: -211.804369 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -56.401 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: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -581.390008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.390008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.390008 (E_RNA) where: Base-Base interactions energy: -392.478 where: short stacking energy: -172.222 Base-Backbone interact. energy: -0.177 local terms energy: -188.734694 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -33.018 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: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -550.675102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.675102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.675102 (E_RNA) where: Base-Base interactions energy: -370.098 where: short stacking energy: -178.715 Base-Backbone interact. energy: 0.856 local terms energy: -181.433561 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -43.530 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: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -370.158991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.158991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.158991 (E_RNA) where: Base-Base interactions energy: -222.100 where: short stacking energy: -94.783 Base-Backbone interact. energy: 2.638 local terms energy: -150.696821 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -23.504 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: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -261.233694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.233694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.233694 (E_RNA) where: Base-Base interactions energy: -135.861 where: short stacking energy: -78.760 Base-Backbone interact. energy: -0.283 local terms energy: -125.090130 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: 1.504 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: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -821.171665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.171665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.171665 (E_RNA) where: Base-Base interactions energy: -563.577 where: short stacking energy: -250.981 Base-Backbone interact. energy: -1.414 local terms energy: -256.180265 where: bonds (distance) C4'-P energy: -50.008 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -54.058 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -74.314 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: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -787.364695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.364695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.364695 (E_RNA) where: Base-Base interactions energy: -550.863 where: short stacking energy: -220.230 Base-Backbone interact. energy: 0.302 local terms energy: -236.803957 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -57.935 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: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -790.146204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.146204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.146204 (E_RNA) where: Base-Base interactions energy: -574.209 where: short stacking energy: -221.542 Base-Backbone interact. energy: -1.209 local terms energy: -214.728236 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -59.897 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: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -731.492099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.492099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.492099 (E_RNA) where: Base-Base interactions energy: -505.175 where: short stacking energy: -216.828 Base-Backbone interact. energy: -1.142 local terms energy: -225.175135 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -63.144 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: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -693.486006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.486006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.486006 (E_RNA) where: Base-Base interactions energy: -469.000 where: short stacking energy: -219.747 Base-Backbone interact. energy: -0.173 local terms energy: -224.312278 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -56.348 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: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -707.415057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.415057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.415057 (E_RNA) where: Base-Base interactions energy: -484.384 where: short stacking energy: -204.870 Base-Backbone interact. energy: 0.736 local terms energy: -223.767254 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -59.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -567.457819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.457819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.457819 (E_RNA) where: Base-Base interactions energy: -374.015 where: short stacking energy: -157.953 Base-Backbone interact. energy: -1.237 local terms energy: -192.205725 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -52.302 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -39.141 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: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -571.043675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.043675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.043675 (E_RNA) where: Base-Base interactions energy: -360.730 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.979 local terms energy: -209.334658 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -47.643 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: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -288.358228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.358228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.358228 (E_RNA) where: Base-Base interactions energy: -150.106 where: short stacking energy: -87.732 Base-Backbone interact. energy: -0.217 local terms energy: -138.035015 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -5.610 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: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -250.725959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.725959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.725959 (E_RNA) where: Base-Base interactions energy: -110.305 where: short stacking energy: -76.747 Base-Backbone interact. energy: -0.364 local terms energy: -140.056662 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -12.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -826.114350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.114350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.114350 (E_RNA) where: Base-Base interactions energy: -571.126 where: short stacking energy: -255.775 Base-Backbone interact. energy: -1.316 local terms energy: -253.673110 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -55.524 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -69.681 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: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -780.414160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.414160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.414160 (E_RNA) where: Base-Base interactions energy: -540.355 where: short stacking energy: -220.070 Base-Backbone interact. energy: 1.303 local terms energy: -241.362742 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -59.408 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: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -789.336424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.336424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.336424 (E_RNA) where: Base-Base interactions energy: -538.827 where: short stacking energy: -210.426 Base-Backbone interact. energy: -0.903 local terms energy: -249.606520 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -57.104 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -62.894 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: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -754.000255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.000255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.000255 (E_RNA) where: Base-Base interactions energy: -519.768 where: short stacking energy: -227.787 Base-Backbone interact. energy: -0.546 local terms energy: -233.686262 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -48.117 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -69.158 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: 82 Temperature: 1.100000 Total energy: -696.003259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.003259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.003259 (E_RNA) where: Base-Base interactions energy: -493.528 where: short stacking energy: -207.013 Base-Backbone interact. energy: -0.658 local terms energy: -201.818200 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -57.544 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: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -707.312918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.312918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.312918 (E_RNA) where: Base-Base interactions energy: -477.374 where: short stacking energy: -217.910 Base-Backbone interact. energy: 1.374 local terms energy: -231.312579 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -69.521 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: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -552.690860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.690860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.690860 (E_RNA) where: Base-Base interactions energy: -355.365 where: short stacking energy: -143.377 Base-Backbone interact. energy: -1.387 local terms energy: -195.938506 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -34.040 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: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -538.796313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.796313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.796313 (E_RNA) where: Base-Base interactions energy: -352.972 where: short stacking energy: -149.895 Base-Backbone interact. energy: -0.957 local terms energy: -184.867900 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -339.458426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.458426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.458426 (E_RNA) where: Base-Base interactions energy: -180.915 where: short stacking energy: -97.334 Base-Backbone interact. energy: 0.464 local terms energy: -159.007418 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -5.849 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: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -214.615606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.615606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.615606 (E_RNA) where: Base-Base interactions energy: -81.230 where: short stacking energy: -64.797 Base-Backbone interact. energy: 0.338 local terms energy: -133.723284 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -4.875 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: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -828.939032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.939032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.939032 (E_RNA) where: Base-Base interactions energy: -581.155 where: short stacking energy: -251.604 Base-Backbone interact. energy: 0.210 local terms energy: -247.994050 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -69.328 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: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -808.067672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.067672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.067672 (E_RNA) where: Base-Base interactions energy: -578.111 where: short stacking energy: -223.328 Base-Backbone interact. energy: -0.318 local terms energy: -229.639365 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -56.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -785.583921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.583921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.583921 (E_RNA) where: Base-Base interactions energy: -556.201 where: short stacking energy: -229.645 Base-Backbone interact. energy: -0.573 local terms energy: -228.810094 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -49.304 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -60.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -743.043407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.043407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.043407 (E_RNA) where: Base-Base interactions energy: -520.314 where: short stacking energy: -207.444 Base-Backbone interact. energy: 3.795 local terms energy: -226.524517 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -55.023 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: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -701.552778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.552778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.552778 (E_RNA) where: Base-Base interactions energy: -472.838 where: short stacking energy: -205.726 Base-Backbone interact. energy: 0.104 local terms energy: -228.819340 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -60.801 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: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -706.817429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.817429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.817429 (E_RNA) where: Base-Base interactions energy: -489.395 where: short stacking energy: -202.825 Base-Backbone interact. energy: 0.364 local terms energy: -217.786428 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -57.550 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: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -546.053253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.053253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.053253 (E_RNA) where: Base-Base interactions energy: -365.922 where: short stacking energy: -173.047 Base-Backbone interact. energy: -0.576 local terms energy: -179.554533 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -34.638 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: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -547.510516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.510516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.510516 (E_RNA) where: Base-Base interactions energy: -363.137 where: short stacking energy: -159.326 Base-Backbone interact. energy: -0.128 local terms energy: -184.245705 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -45.382 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: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -349.169948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.169948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.169948 (E_RNA) where: Base-Base interactions energy: -188.651 where: short stacking energy: -115.928 Base-Backbone interact. energy: 2.479 local terms energy: -162.998594 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -16.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -232.815933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.815933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.815933 (E_RNA) where: Base-Base interactions energy: -89.699 where: short stacking energy: -80.980 Base-Backbone interact. energy: 0.141 local terms energy: -143.258173 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: 0.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -825.022367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.022367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.022367 (E_RNA) where: Base-Base interactions energy: -575.759 where: short stacking energy: -252.599 Base-Backbone interact. energy: 0.941 local terms energy: -250.204966 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -73.581 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: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -807.687848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.687848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.687848 (E_RNA) where: Base-Base interactions energy: -570.041 where: short stacking energy: -214.590 Base-Backbone interact. energy: 0.129 local terms energy: -237.775924 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -51.248 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -60.023 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: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -763.595250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.595250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.595250 (E_RNA) where: Base-Base interactions energy: -527.607 where: short stacking energy: -223.089 Base-Backbone interact. energy: -0.059 local terms energy: -235.929329 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -71.078 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: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -773.519212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.519212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.519212 (E_RNA) where: Base-Base interactions energy: -542.446 where: short stacking energy: -218.460 Base-Backbone interact. energy: 1.494 local terms energy: -232.567125 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -60.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -718.586129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.586129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.586129 (E_RNA) where: Base-Base interactions energy: -504.306 where: short stacking energy: -233.213 Base-Backbone interact. energy: 1.066 local terms energy: -215.345921 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -62.604 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: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -687.907308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.907308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.907308 (E_RNA) where: Base-Base interactions energy: -474.357 where: short stacking energy: -214.375 Base-Backbone interact. energy: 0.235 local terms energy: -213.785224 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -61.947 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: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -585.861604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.861604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.861604 (E_RNA) where: Base-Base interactions energy: -380.625 where: short stacking energy: -169.355 Base-Backbone interact. energy: -1.443 local terms energy: -203.793203 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -32.283 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: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -543.332301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.332301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.332301 (E_RNA) where: Base-Base interactions energy: -353.072 where: short stacking energy: -161.327 Base-Backbone interact. energy: 0.201 local terms energy: -190.461511 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -53.386 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: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -357.387651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.387651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.387651 (E_RNA) where: Base-Base interactions energy: -191.450 where: short stacking energy: -110.571 Base-Backbone interact. energy: -0.689 local terms energy: -165.248080 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -26.697 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: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -209.633629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.633629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.633629 (E_RNA) where: Base-Base interactions energy: -64.826 where: short stacking energy: -55.963 Base-Backbone interact. energy: 2.285 local terms energy: -147.092411 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -5.451 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: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -813.657627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.657627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.657627 (E_RNA) where: Base-Base interactions energy: -564.062 where: short stacking energy: -241.478 Base-Backbone interact. energy: -0.679 local terms energy: -248.916638 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -54.440 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -70.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -790.303741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.303741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.303741 (E_RNA) where: Base-Base interactions energy: -536.367 where: short stacking energy: -236.389 Base-Backbone interact. energy: -0.434 local terms energy: -253.502627 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -55.473 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -71.725 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: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -790.552247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.552247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.552247 (E_RNA) where: Base-Base interactions energy: -556.237 where: short stacking energy: -210.491 Base-Backbone interact. energy: -0.457 local terms energy: -233.858652 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -54.942 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -59.994 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: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -762.954510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.954510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.954510 (E_RNA) where: Base-Base interactions energy: -524.573 where: short stacking energy: -225.603 Base-Backbone interact. energy: 1.437 local terms energy: -239.818155 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -55.922 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -65.847 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: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -762.867875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.867875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.867875 (E_RNA) where: Base-Base interactions energy: -542.855 where: short stacking energy: -216.051 Base-Backbone interact. energy: -0.795 local terms energy: -219.217157 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -55.921 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: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -664.237943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.237943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.237943 (E_RNA) where: Base-Base interactions energy: -466.004 where: short stacking energy: -210.335 Base-Backbone interact. energy: 1.125 local terms energy: -199.359455 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -57.098 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: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -550.983662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.983662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.983662 (E_RNA) where: Base-Base interactions energy: -373.241 where: short stacking energy: -146.028 Base-Backbone interact. energy: -1.717 local terms energy: -176.026055 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -22.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -507.298502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.298502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.298502 (E_RNA) where: Base-Base interactions energy: -323.027 where: short stacking energy: -155.941 Base-Backbone interact. energy: -1.095 local terms energy: -183.176198 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -41.403 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: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -362.078835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.078835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.078835 (E_RNA) where: Base-Base interactions energy: -192.577 where: short stacking energy: -110.045 Base-Backbone interact. energy: -1.483 local terms energy: -168.018488 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -15.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -199.635551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.635551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.635551 (E_RNA) where: Base-Base interactions energy: -88.940 where: short stacking energy: -53.333 Base-Backbone interact. energy: 1.538 local terms energy: -112.233300 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: 15.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -827.672871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.672871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.672871 (E_RNA) where: Base-Base interactions energy: -568.263 where: short stacking energy: -249.377 Base-Backbone interact. energy: 0.255 local terms energy: -259.664956 where: bonds (distance) C4'-P energy: -50.604 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -76.765 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: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -811.132584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.132584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.132584 (E_RNA) where: Base-Base interactions energy: -555.827 where: short stacking energy: -240.638 Base-Backbone interact. energy: -0.649 local terms energy: -254.656976 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -77.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -774.560353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.560353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.560353 (E_RNA) where: Base-Base interactions energy: -534.432 where: short stacking energy: -225.080 Base-Backbone interact. energy: 0.303 local terms energy: -240.431474 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -64.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -760.722223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.722223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.722223 (E_RNA) where: Base-Base interactions energy: -534.423 where: short stacking energy: -207.079 Base-Backbone interact. energy: -0.831 local terms energy: -225.468371 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -61.444 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: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -772.462939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.462939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.462939 (E_RNA) where: Base-Base interactions energy: -534.932 where: short stacking energy: -212.748 Base-Backbone interact. energy: -0.107 local terms energy: -237.423558 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -65.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -669.963596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.963596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.963596 (E_RNA) where: Base-Base interactions energy: -454.780 where: short stacking energy: -199.305 Base-Backbone interact. energy: 0.819 local terms energy: -216.002206 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -57.425 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: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -536.718521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.718521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.718521 (E_RNA) where: Base-Base interactions energy: -367.278 where: short stacking energy: -148.673 Base-Backbone interact. energy: 1.665 local terms energy: -171.105566 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -32.924 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: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -514.797931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.797931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.797931 (E_RNA) where: Base-Base interactions energy: -343.880 where: short stacking energy: -144.260 Base-Backbone interact. energy: -0.631 local terms energy: -170.286638 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -383.599471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.599471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.599471 (E_RNA) where: Base-Base interactions energy: -229.119 where: short stacking energy: -114.210 Base-Backbone interact. energy: -1.309 local terms energy: -153.171099 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -14.743 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: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -205.785798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.785798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.785798 (E_RNA) where: Base-Base interactions energy: -76.176 where: short stacking energy: -55.163 Base-Backbone interact. energy: -0.310 local terms energy: -129.299275 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: 1.860 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: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -809.112656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.112656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.112656 (E_RNA) where: Base-Base interactions energy: -567.684 where: short stacking energy: -234.798 Base-Backbone interact. energy: 1.197 local terms energy: -242.625987 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -68.585 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: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -810.816974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.816974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.816974 (E_RNA) where: Base-Base interactions energy: -561.512 where: short stacking energy: -244.734 Base-Backbone interact. energy: -1.087 local terms energy: -248.218676 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -69.176 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: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -764.927718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.927718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.927718 (E_RNA) where: Base-Base interactions energy: -531.890 where: short stacking energy: -239.715 Base-Backbone interact. energy: -0.398 local terms energy: -232.639483 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -63.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -752.614103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.614103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.614103 (E_RNA) where: Base-Base interactions energy: -547.556 where: short stacking energy: -213.590 Base-Backbone interact. energy: 0.492 local terms energy: -205.549923 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -55.226 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: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -776.849524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.849524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.849524 (E_RNA) where: Base-Base interactions energy: -546.747 where: short stacking energy: -232.801 Base-Backbone interact. energy: -0.947 local terms energy: -229.155871 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -70.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -664.084677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.084677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.084677 (E_RNA) where: Base-Base interactions energy: -444.312 where: short stacking energy: -194.166 Base-Backbone interact. energy: -1.055 local terms energy: -218.716972 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -54.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -513.675675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.675675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.675675 (E_RNA) where: Base-Base interactions energy: -329.863 where: short stacking energy: -144.133 Base-Backbone interact. energy: -0.280 local terms energy: -183.532240 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -25.684 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: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -545.349732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.349732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.349732 (E_RNA) where: Base-Base interactions energy: -356.333 where: short stacking energy: -163.749 Base-Backbone interact. energy: 0.454 local terms energy: -189.470774 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -45.109 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: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -407.769091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.769091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.769091 (E_RNA) where: Base-Base interactions energy: -245.660 where: short stacking energy: -124.448 Base-Backbone interact. energy: -0.756 local terms energy: -161.353377 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -12.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -193.115182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.115182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.115182 (E_RNA) where: Base-Base interactions energy: -75.344 where: short stacking energy: -64.705 Base-Backbone interact. energy: -0.535 local terms energy: -117.235923 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: 11.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -835.277116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.277116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.277116 (E_RNA) where: Base-Base interactions energy: -574.497 where: short stacking energy: -240.364 Base-Backbone interact. energy: -0.385 local terms energy: -260.394611 where: bonds (distance) C4'-P energy: -50.328 bonds (distance) P-C4' energy: -52.788 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -66.659 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: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -802.292919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.292919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.292919 (E_RNA) where: Base-Base interactions energy: -548.368 where: short stacking energy: -241.984 Base-Backbone interact. energy: -0.190 local terms energy: -253.734548 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -69.767 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: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -758.615191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.615191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.615191 (E_RNA) where: Base-Base interactions energy: -512.804 where: short stacking energy: -227.396 Base-Backbone interact. energy: -0.976 local terms energy: -244.835712 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -42.043 tors. eta vs tors. theta energy: -66.851 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: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -752.710721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.710721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.710721 (E_RNA) where: Base-Base interactions energy: -524.712 where: short stacking energy: -218.506 Base-Backbone interact. energy: -0.785 local terms energy: -227.213565 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -55.420 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: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -773.035698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.035698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.035698 (E_RNA) where: Base-Base interactions energy: -541.447 where: short stacking energy: -219.009 Base-Backbone interact. energy: -1.704 local terms energy: -229.884568 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -62.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -701.201835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.201835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.201835 (E_RNA) where: Base-Base interactions energy: -468.374 where: short stacking energy: -203.816 Base-Backbone interact. energy: 1.131 local terms energy: -233.958607 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -62.698 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: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -533.643565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.643565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.643565 (E_RNA) where: Base-Base interactions energy: -350.137 where: short stacking energy: -149.806 Base-Backbone interact. energy: 1.255 local terms energy: -184.762070 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -30.282 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: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -550.919117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.919117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.919117 (E_RNA) where: Base-Base interactions energy: -358.096 where: short stacking energy: -160.786 Base-Backbone interact. energy: -0.142 local terms energy: -192.680540 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -33.406 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: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -373.196578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.196578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.196578 (E_RNA) where: Base-Base interactions energy: -206.996 where: short stacking energy: -101.882 Base-Backbone interact. energy: 1.004 local terms energy: -167.204782 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -271.288212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.288212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.288212 (E_RNA) where: Base-Base interactions energy: -146.897 where: short stacking energy: -76.834 Base-Backbone interact. energy: 2.319 local terms energy: -126.711062 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: 5.394 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: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -832.936017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.936017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.936017 (E_RNA) where: Base-Base interactions energy: -582.776 where: short stacking energy: -254.819 Base-Backbone interact. energy: 0.810 local terms energy: -250.970381 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -55.334 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -71.680 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: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -771.305125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.305125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.305125 (E_RNA) where: Base-Base interactions energy: -530.067 where: short stacking energy: -224.230 Base-Backbone interact. energy: -0.150 local terms energy: -241.087564 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -66.272 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: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -776.291186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.291186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.291186 (E_RNA) where: Base-Base interactions energy: -538.535 where: short stacking energy: -231.714 Base-Backbone interact. energy: -0.189 local terms energy: -237.567072 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -67.548 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: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -775.498414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.498414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.498414 (E_RNA) where: Base-Base interactions energy: -549.364 where: short stacking energy: -227.122 Base-Backbone interact. energy: -1.706 local terms energy: -224.428888 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -45.174 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -63.199 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: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -747.329855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.329855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.329855 (E_RNA) where: Base-Base interactions energy: -538.569 where: short stacking energy: -208.297 Base-Backbone interact. energy: -0.632 local terms energy: -208.128693 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -52.081 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: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -674.033628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.033628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.033628 (E_RNA) where: Base-Base interactions energy: -464.741 where: short stacking energy: -207.650 Base-Backbone interact. energy: -0.261 local terms energy: -209.031759 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -55.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -563.563798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.563798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.563798 (E_RNA) where: Base-Base interactions energy: -373.656 where: short stacking energy: -168.718 Base-Backbone interact. energy: 0.743 local terms energy: -190.649891 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -37.118 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: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -545.072055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.072055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.072055 (E_RNA) where: Base-Base interactions energy: -365.184 where: short stacking energy: -149.587 Base-Backbone interact. energy: 0.021 local terms energy: -179.909038 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -36.960 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: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -380.257190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.257190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.257190 (E_RNA) where: Base-Base interactions energy: -232.008 where: short stacking energy: -114.754 Base-Backbone interact. energy: 4.913 local terms energy: -153.162140 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -11.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -224.482900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.482900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.482900 (E_RNA) where: Base-Base interactions energy: -84.930 where: short stacking energy: -64.279 Base-Backbone interact. energy: -1.086 local terms energy: -138.466832 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -0.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -828.469240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.469240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.469240 (E_RNA) where: Base-Base interactions energy: -571.950 where: short stacking energy: -255.118 Base-Backbone interact. energy: -1.204 local terms energy: -255.315007 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -74.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -781.284407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.284407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.284407 (E_RNA) where: Base-Base interactions energy: -532.522 where: short stacking energy: -240.891 Base-Backbone interact. energy: -0.599 local terms energy: -248.163553 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -53.063 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -68.717 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: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -772.181609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.181609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.181609 (E_RNA) where: Base-Base interactions energy: -528.890 where: short stacking energy: -229.836 Base-Backbone interact. energy: -0.380 local terms energy: -242.911084 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -51.803 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -69.053 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: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -724.970098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.970098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.970098 (E_RNA) where: Base-Base interactions energy: -527.054 where: short stacking energy: -205.089 Base-Backbone interact. energy: 1.028 local terms energy: -198.944239 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -55.207 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: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -757.987850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.987850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.987850 (E_RNA) where: Base-Base interactions energy: -539.050 where: short stacking energy: -201.084 Base-Backbone interact. energy: 0.383 local terms energy: -219.320909 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -50.010 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -57.213 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: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -686.846454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.846454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.846454 (E_RNA) where: Base-Base interactions energy: -478.626 where: short stacking energy: -217.608 Base-Backbone interact. energy: -0.697 local terms energy: -207.523403 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -58.173 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: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -598.085576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.085576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.085576 (E_RNA) where: Base-Base interactions energy: -396.274 where: short stacking energy: -165.718 Base-Backbone interact. energy: -2.301 local terms energy: -199.510528 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -39.820 tors. eta vs tors. theta energy: -36.122 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: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -507.761935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.761935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.761935 (E_RNA) where: Base-Base interactions energy: -327.370 where: short stacking energy: -146.022 Base-Backbone interact. energy: 2.642 local terms energy: -183.034273 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -30.153 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: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -383.712561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.712561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.712561 (E_RNA) where: Base-Base interactions energy: -237.857 where: short stacking energy: -127.675 Base-Backbone interact. energy: -0.719 local terms energy: -145.136955 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -24.723 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: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -199.194864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.194864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.194864 (E_RNA) where: Base-Base interactions energy: -81.463 where: short stacking energy: -65.885 Base-Backbone interact. energy: 1.190 local terms energy: -118.921986 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: 9.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -826.948842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.948842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.948842 (E_RNA) where: Base-Base interactions energy: -561.383 where: short stacking energy: -260.535 Base-Backbone interact. energy: -0.732 local terms energy: -264.834117 where: bonds (distance) C4'-P energy: -52.798 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -52.412 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -77.170 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: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -787.756766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.756766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.756766 (E_RNA) where: Base-Base interactions energy: -544.818 where: short stacking energy: -233.086 Base-Backbone interact. energy: -0.279 local terms energy: -242.659825 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -53.626 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -60.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -756.130148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.130148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.130148 (E_RNA) where: Base-Base interactions energy: -508.168 where: short stacking energy: -238.260 Base-Backbone interact. energy: -2.654 local terms energy: -245.308612 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -58.649 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -69.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -785.444345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.444345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.444345 (E_RNA) where: Base-Base interactions energy: -545.962 where: short stacking energy: -220.608 Base-Backbone interact. energy: 0.255 local terms energy: -239.737627 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -57.893 flat angles C4'-P-C4' energy: -51.852 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -57.495 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: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -707.072164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.072164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.072164 (E_RNA) where: Base-Base interactions energy: -497.351 where: short stacking energy: -215.352 Base-Backbone interact. energy: -1.194 local terms energy: -208.527100 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -61.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -696.218231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.218231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.218231 (E_RNA) where: Base-Base interactions energy: -488.452 where: short stacking energy: -219.933 Base-Backbone interact. energy: -0.764 local terms energy: -207.002364 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -59.643 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: 91 Temperature: 1.200000 Total energy: -623.533596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.533596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.533596 (E_RNA) where: Base-Base interactions energy: -432.600 where: short stacking energy: -180.689 Base-Backbone interact. energy: -1.136 local terms energy: -189.797095 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -27.654 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: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -501.510201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.510201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.510201 (E_RNA) where: Base-Base interactions energy: -316.738 where: short stacking energy: -152.873 Base-Backbone interact. energy: 0.137 local terms energy: -184.909444 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -356.983458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.983458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.983458 (E_RNA) where: Base-Base interactions energy: -202.738 where: short stacking energy: -97.017 Base-Backbone interact. energy: 0.051 local terms energy: -154.296273 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -17.122 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: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -206.189373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.189373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.189373 (E_RNA) where: Base-Base interactions energy: -61.900 where: short stacking energy: -54.713 Base-Backbone interact. energy: -0.200 local terms energy: -144.088547 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -7.266 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: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -814.563216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.563216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.563216 (E_RNA) where: Base-Base interactions energy: -548.053 where: short stacking energy: -237.986 Base-Backbone interact. energy: -1.716 local terms energy: -264.794335 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -50.792 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -72.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -780.416697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.416697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.416697 (E_RNA) where: Base-Base interactions energy: -545.200 where: short stacking energy: -213.447 Base-Backbone interact. energy: -0.388 local terms energy: -234.828564 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -65.333 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: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -778.903535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.903535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.903535 (E_RNA) where: Base-Base interactions energy: -553.634 where: short stacking energy: -216.815 Base-Backbone interact. energy: 0.817 local terms energy: -226.086678 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -55.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -748.529734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.529734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.529734 (E_RNA) where: Base-Base interactions energy: -512.085 where: short stacking energy: -233.541 Base-Backbone interact. energy: -1.088 local terms energy: -235.356770 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -67.476 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: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -704.844021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.844021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.844021 (E_RNA) where: Base-Base interactions energy: -484.180 where: short stacking energy: -203.117 Base-Backbone interact. energy: -1.121 local terms energy: -219.543989 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -59.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -632.265736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.265736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.265736 (E_RNA) where: Base-Base interactions energy: -414.930 where: short stacking energy: -186.376 Base-Backbone interact. energy: -0.292 local terms energy: -217.044071 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -54.391 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: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -600.697922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.697922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.697922 (E_RNA) where: Base-Base interactions energy: -391.687 where: short stacking energy: -174.302 Base-Backbone interact. energy: 0.073 local terms energy: -209.084040 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -41.035 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: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -493.749421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.749421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.749421 (E_RNA) where: Base-Base interactions energy: -308.597 where: short stacking energy: -146.504 Base-Backbone interact. energy: 0.100 local terms energy: -185.253108 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -36.003 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: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -396.404245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.404245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.404245 (E_RNA) where: Base-Base interactions energy: -228.910 where: short stacking energy: -115.219 Base-Backbone interact. energy: -0.445 local terms energy: -167.048852 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -23.069 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: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -210.847859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.847859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.847859 (E_RNA) where: Base-Base interactions energy: -78.428 where: short stacking energy: -56.091 Base-Backbone interact. energy: -0.746 local terms energy: -131.674275 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -4.172 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: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -815.814959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.814959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.814959 (E_RNA) where: Base-Base interactions energy: -551.585 where: short stacking energy: -238.441 Base-Backbone interact. energy: -1.723 local terms energy: -262.506528 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -55.855 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -65.862 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: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -807.890962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.890962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.890962 (E_RNA) where: Base-Base interactions energy: -563.582 where: short stacking energy: -253.173 Base-Backbone interact. energy: -0.697 local terms energy: -243.612541 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -53.485 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -72.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -792.334479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.334479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.334479 (E_RNA) where: Base-Base interactions energy: -553.099 where: short stacking energy: -198.639 Base-Backbone interact. energy: -1.157 local terms energy: -238.078200 where: bonds (distance) C4'-P energy: -53.123 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -55.114 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: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -732.223369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.223369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.223369 (E_RNA) where: Base-Base interactions energy: -491.811 where: short stacking energy: -222.341 Base-Backbone interact. energy: -0.248 local terms energy: -240.164067 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -66.251 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: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -697.882149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.882149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.882149 (E_RNA) where: Base-Base interactions energy: -486.309 where: short stacking energy: -200.478 Base-Backbone interact. energy: 1.307 local terms energy: -212.880541 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -53.952 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: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -638.402339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.402339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.402339 (E_RNA) where: Base-Base interactions energy: -439.972 where: short stacking energy: -195.626 Base-Backbone interact. energy: 0.529 local terms energy: -198.959454 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -51.114 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: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -645.785934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.785934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.785934 (E_RNA) where: Base-Base interactions energy: -431.600 where: short stacking energy: -184.597 Base-Backbone interact. energy: -1.065 local terms energy: -213.120915 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -46.796 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -52.947 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: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -415.914618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.914618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.914618 (E_RNA) where: Base-Base interactions energy: -232.519 where: short stacking energy: -108.616 Base-Backbone interact. energy: 1.101 local terms energy: -184.496654 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -12.022 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: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -495.266626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.266626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.266626 (E_RNA) where: Base-Base interactions energy: -310.735 where: short stacking energy: -142.295 Base-Backbone interact. energy: -0.843 local terms energy: -183.688632 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -32.959 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: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -212.514385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.514385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.514385 (E_RNA) where: Base-Base interactions energy: -69.473 where: short stacking energy: -68.817 Base-Backbone interact. energy: -0.669 local terms energy: -142.372171 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -9.642 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: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -828.483104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.483104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.483104 (E_RNA) where: Base-Base interactions energy: -572.678 where: short stacking energy: -250.817 Base-Backbone interact. energy: -0.961 local terms energy: -254.844765 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -71.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -793.495666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.495666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.495666 (E_RNA) where: Base-Base interactions energy: -540.848 where: short stacking energy: -237.563 Base-Backbone interact. energy: -0.336 local terms energy: -252.311838 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -69.591 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: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -802.587866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.587866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.587866 (E_RNA) where: Base-Base interactions energy: -572.259 where: short stacking energy: -223.448 Base-Backbone interact. energy: -0.509 local terms energy: -229.820326 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -61.200 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: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -750.245875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.245875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.245875 (E_RNA) where: Base-Base interactions energy: -509.697 where: short stacking energy: -232.598 Base-Backbone interact. energy: -0.185 local terms energy: -240.363589 where: bonds (distance) C4'-P energy: -48.750 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -64.596 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: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -716.542988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.542988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.542988 (E_RNA) where: Base-Base interactions energy: -508.894 where: short stacking energy: -195.625 Base-Backbone interact. energy: -0.398 local terms energy: -207.251517 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -46.490 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -44.335 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: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -656.469600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.469600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.469600 (E_RNA) where: Base-Base interactions energy: -452.962 where: short stacking energy: -203.483 Base-Backbone interact. energy: -0.838 local terms energy: -202.669617 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -58.920 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: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -665.577904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.577904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.577904 (E_RNA) where: Base-Base interactions energy: -447.886 where: short stacking energy: -195.770 Base-Backbone interact. energy: -1.112 local terms energy: -216.580119 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -67.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -420.663475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.663475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.663475 (E_RNA) where: Base-Base interactions energy: -242.503 where: short stacking energy: -125.793 Base-Backbone interact. energy: 1.766 local terms energy: -179.925872 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -21.257 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: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -510.407816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.407816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.407816 (E_RNA) where: Base-Base interactions energy: -348.757 where: short stacking energy: -146.439 Base-Backbone interact. energy: 7.087 local terms energy: -168.738285 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -28.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -197.847558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.847558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.847558 (E_RNA) where: Base-Base interactions energy: -76.114 where: short stacking energy: -64.837 Base-Backbone interact. energy: 0.955 local terms energy: -122.688228 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: 5.612 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: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -825.809194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.809194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.809194 (E_RNA) where: Base-Base interactions energy: -580.373 where: short stacking energy: -240.953 Base-Backbone interact. energy: -0.475 local terms energy: -244.961494 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -65.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -810.692208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.692208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.692208 (E_RNA) where: Base-Base interactions energy: -568.979 where: short stacking energy: -224.176 Base-Backbone interact. energy: -2.684 local terms energy: -239.029458 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -59.374 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: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -776.044273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.044273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.044273 (E_RNA) where: Base-Base interactions energy: -536.518 where: short stacking energy: -226.752 Base-Backbone interact. energy: -0.321 local terms energy: -239.205919 where: bonds (distance) C4'-P energy: -50.078 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -64.615 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: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -719.600545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.600545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.600545 (E_RNA) where: Base-Base interactions energy: -481.575 where: short stacking energy: -210.468 Base-Backbone interact. energy: -0.949 local terms energy: -237.076254 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -66.327 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: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -716.072072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.072072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.072072 (E_RNA) where: Base-Base interactions energy: -513.988 where: short stacking energy: -207.654 Base-Backbone interact. energy: -0.396 local terms energy: -201.687162 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -62.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -715.046009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.046009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.046009 (E_RNA) where: Base-Base interactions energy: -484.845 where: short stacking energy: -228.294 Base-Backbone interact. energy: -0.034 local terms energy: -230.167516 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -48.540 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -72.122 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: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -654.773488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.773488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.773488 (E_RNA) where: Base-Base interactions energy: -432.390 where: short stacking energy: -179.106 Base-Backbone interact. energy: 2.702 local terms energy: -225.084986 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -49.973 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -51.913 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: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -517.391177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.391177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.391177 (E_RNA) where: Base-Base interactions energy: -356.023 where: short stacking energy: -139.761 Base-Backbone interact. energy: -1.091 local terms energy: -160.277740 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -39.330 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: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -393.526942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.526942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.526942 (E_RNA) where: Base-Base interactions energy: -232.577 where: short stacking energy: -114.637 Base-Backbone interact. energy: -1.632 local terms energy: -159.317592 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -222.461314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.461314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.461314 (E_RNA) where: Base-Base interactions energy: -103.545 where: short stacking energy: -56.729 Base-Backbone interact. energy: 2.896 local terms energy: -121.811990 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -1.479 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: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -826.913459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.913459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.913459 (E_RNA) where: Base-Base interactions energy: -589.015 where: short stacking energy: -240.249 Base-Backbone interact. energy: -0.694 local terms energy: -237.204352 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -52.076 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -59.808 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: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -818.010646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.010646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.010646 (E_RNA) where: Base-Base interactions energy: -568.720 where: short stacking energy: -242.826 Base-Backbone interact. energy: -1.666 local terms energy: -247.624577 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -71.774 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: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -783.611494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.611494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.611494 (E_RNA) where: Base-Base interactions energy: -530.160 where: short stacking energy: -231.783 Base-Backbone interact. energy: -0.664 local terms energy: -252.787561 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -70.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -724.711971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.711971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.711971 (E_RNA) where: Base-Base interactions energy: -476.676 where: short stacking energy: -227.971 Base-Backbone interact. energy: -0.785 local terms energy: -247.250510 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -54.396 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -63.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -688.706635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.706635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.706635 (E_RNA) where: Base-Base interactions energy: -470.509 where: short stacking energy: -183.536 Base-Backbone interact. energy: -1.123 local terms energy: -217.074915 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -46.116 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: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -690.597439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.597439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.597439 (E_RNA) where: Base-Base interactions energy: -459.201 where: short stacking energy: -219.990 Base-Backbone interact. energy: -1.140 local terms energy: -230.255898 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -64.755 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: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -658.848102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.848102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.848102 (E_RNA) where: Base-Base interactions energy: -434.271 where: short stacking energy: -189.984 Base-Backbone interact. energy: -1.377 local terms energy: -223.199544 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -52.510 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: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -581.092069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.092069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.092069 (E_RNA) where: Base-Base interactions energy: -387.319 where: short stacking energy: -174.782 Base-Backbone interact. energy: -0.067 local terms energy: -193.705425 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -431.892245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.892245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.892245 (E_RNA) where: Base-Base interactions energy: -247.429 where: short stacking energy: -133.488 Base-Backbone interact. energy: -0.705 local terms energy: -183.758461 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -193.316453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.316453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.316453 (E_RNA) where: Base-Base interactions energy: -69.607 where: short stacking energy: -54.432 Base-Backbone interact. energy: 0.305 local terms energy: -124.014720 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: 7.010 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: 97 Temperature: 0.900000 Total energy: -817.173527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.173527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.173527 (E_RNA) where: Base-Base interactions energy: -569.405 where: short stacking energy: -222.042 Base-Backbone interact. energy: -2.304 local terms energy: -245.465069 where: bonds (distance) C4'-P energy: -50.291 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -59.101 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: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -790.448561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.448561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.448561 (E_RNA) where: Base-Base interactions energy: -541.502 where: short stacking energy: -237.904 Base-Backbone interact. energy: -0.574 local terms energy: -248.372812 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -73.608 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: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -759.620942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.620942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.620942 (E_RNA) where: Base-Base interactions energy: -512.878 where: short stacking energy: -219.716 Base-Backbone interact. energy: -0.051 local terms energy: -246.692450 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -65.293 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: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -690.494062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.494062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.494062 (E_RNA) where: Base-Base interactions energy: -467.583 where: short stacking energy: -185.993 Base-Backbone interact. energy: 0.334 local terms energy: -223.244490 where: bonds (distance) C4'-P energy: -48.135 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -30.370 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: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -687.803328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.803328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.803328 (E_RNA) where: Base-Base interactions energy: -452.001 where: short stacking energy: -221.649 Base-Backbone interact. energy: -0.356 local terms energy: -235.446668 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -66.998 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: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -668.293374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.293374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.293374 (E_RNA) where: Base-Base interactions energy: -438.407 where: short stacking energy: -194.259 Base-Backbone interact. energy: -1.337 local terms energy: -228.548773 where: bonds (distance) C4'-P energy: -52.920 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -56.244 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: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -631.938079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.938079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.938079 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -184.508 Base-Backbone interact. energy: -0.240 local terms energy: -204.832365 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -49.862 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: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -586.193912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.193912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.193912 (E_RNA) where: Base-Base interactions energy: -403.868 where: short stacking energy: -177.842 Base-Backbone interact. energy: -1.203 local terms energy: -181.122712 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -22.945 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: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -450.732194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.732194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.732194 (E_RNA) where: Base-Base interactions energy: -270.992 where: short stacking energy: -127.494 Base-Backbone interact. energy: -0.069 local terms energy: -179.671040 where: bonds (distance) C4'-P energy: -48.829 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -220.600832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.600832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.600832 (E_RNA) where: Base-Base interactions energy: -98.618 where: short stacking energy: -75.638 Base-Backbone interact. energy: 4.495 local terms energy: -126.477708 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -811.527700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.527700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.527700 (E_RNA) where: Base-Base interactions energy: -546.913 where: short stacking energy: -251.470 Base-Backbone interact. energy: -0.495 local terms energy: -264.120101 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -77.019 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: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -820.358246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.358246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.358246 (E_RNA) where: Base-Base interactions energy: -578.331 where: short stacking energy: -224.135 Base-Backbone interact. energy: -1.813 local terms energy: -240.214458 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -58.146 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -53.428 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: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -743.686564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.686564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.686564 (E_RNA) where: Base-Base interactions energy: -522.062 where: short stacking energy: -229.338 Base-Backbone interact. energy: -0.612 local terms energy: -221.012125 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -63.136 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: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -707.240452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.240452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.240452 (E_RNA) where: Base-Base interactions energy: -496.313 where: short stacking energy: -199.292 Base-Backbone interact. energy: -1.260 local terms energy: -209.667392 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -687.753274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.753274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.753274 (E_RNA) where: Base-Base interactions energy: -456.669 where: short stacking energy: -193.717 Base-Backbone interact. energy: 1.898 local terms energy: -232.982564 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -60.046 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: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -678.937353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.937353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.937353 (E_RNA) where: Base-Base interactions energy: -453.689 where: short stacking energy: -213.481 Base-Backbone interact. energy: -0.575 local terms energy: -224.673537 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -51.031 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -59.963 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: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -615.471605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.471605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.471605 (E_RNA) where: Base-Base interactions energy: -400.028 where: short stacking energy: -171.673 Base-Backbone interact. energy: 0.439 local terms energy: -215.883122 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -53.890 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -28.787 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: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -572.836715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.836715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.836715 (E_RNA) where: Base-Base interactions energy: -372.184 where: short stacking energy: -171.002 Base-Backbone interact. energy: -0.744 local terms energy: -199.909507 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -438.752346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.752346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.752346 (E_RNA) where: Base-Base interactions energy: -278.580 where: short stacking energy: -126.805 Base-Backbone interact. energy: -0.907 local terms energy: -159.265736 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -18.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -240.333871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.333871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.333871 (E_RNA) where: Base-Base interactions energy: -78.722 where: short stacking energy: -74.867 Base-Backbone interact. energy: -0.260 local terms energy: -161.352160 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -3.279 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: 99 Temperature: 0.900000 Total energy: -819.415218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.415218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.415218 (E_RNA) where: Base-Base interactions energy: -554.588 where: short stacking energy: -246.033 Base-Backbone interact. energy: -2.366 local terms energy: -262.460894 where: bonds (distance) C4'-P energy: -50.534 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -75.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -838.034683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.034683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.034683 (E_RNA) where: Base-Base interactions energy: -606.162 where: short stacking energy: -230.075 Base-Backbone interact. energy: -2.793 local terms energy: -229.079712 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -49.937 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -63.571 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: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -764.501463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.501463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.501463 (E_RNA) where: Base-Base interactions energy: -529.730 where: short stacking energy: -227.422 Base-Backbone interact. energy: -0.040 local terms energy: -234.731492 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -54.726 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -60.638 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: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -743.534344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.534344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.534344 (E_RNA) where: Base-Base interactions energy: -522.593 where: short stacking energy: -202.381 Base-Backbone interact. energy: -0.648 local terms energy: -220.293062 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -58.522 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: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -709.283297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.283297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.283297 (E_RNA) where: Base-Base interactions energy: -478.551 where: short stacking energy: -210.413 Base-Backbone interact. energy: -0.753 local terms energy: -229.978737 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -60.542 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: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -660.159109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.159109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.159109 (E_RNA) where: Base-Base interactions energy: -445.044 where: short stacking energy: -205.575 Base-Backbone interact. energy: 0.505 local terms energy: -215.620051 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -57.415 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: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -648.304656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.304656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.304656 (E_RNA) where: Base-Base interactions energy: -442.236 where: short stacking energy: -198.794 Base-Backbone interact. energy: -1.330 local terms energy: -204.738872 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -58.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -568.707274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.707274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.707274 (E_RNA) where: Base-Base interactions energy: -381.750 where: short stacking energy: -176.533 Base-Backbone interact. energy: -0.327 local terms energy: -186.630191 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -49.299 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: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -406.696643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.696643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.696643 (E_RNA) where: Base-Base interactions energy: -252.587 where: short stacking energy: -129.740 Base-Backbone interact. energy: -1.071 local terms energy: -153.039229 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -232.379432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.379432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.379432 (E_RNA) where: Base-Base interactions energy: -107.581 where: short stacking energy: -74.692 Base-Backbone interact. energy: -1.163 local terms energy: -123.635079 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: 2.346 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: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -831.359612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.359612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.359612 (E_RNA) where: Base-Base interactions energy: -595.809 where: short stacking energy: -228.236 Base-Backbone interact. energy: 0.423 local terms energy: -235.973710 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -55.833 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -55.422 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: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -810.820201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.820201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.820201 (E_RNA) where: Base-Base interactions energy: -550.773 where: short stacking energy: -245.128 Base-Backbone interact. energy: -0.529 local terms energy: -259.518009 where: bonds (distance) C4'-P energy: -49.870 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -66.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -782.949699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.949699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.949699 (E_RNA) where: Base-Base interactions energy: -556.462 where: short stacking energy: -228.076 Base-Backbone interact. energy: -0.327 local terms energy: -226.160875 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -63.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -761.920419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.920419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.920419 (E_RNA) where: Base-Base interactions energy: -529.603 where: short stacking energy: -217.992 Base-Backbone interact. energy: -0.329 local terms energy: -231.988734 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -61.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -659.185337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.185337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.185337 (E_RNA) where: Base-Base interactions energy: -445.242 where: short stacking energy: -189.119 Base-Backbone interact. energy: -0.379 local terms energy: -213.564730 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -48.769 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: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -693.625034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.625034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.625034 (E_RNA) where: Base-Base interactions energy: -465.239 where: short stacking energy: -207.257 Base-Backbone interact. energy: -1.653 local terms energy: -226.733600 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -59.735 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: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -610.910763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.910763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.910763 (E_RNA) where: Base-Base interactions energy: -426.349 where: short stacking energy: -193.919 Base-Backbone interact. energy: -0.630 local terms energy: -183.931808 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -44.625 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: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -569.490829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.490829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.490829 (E_RNA) where: Base-Base interactions energy: -395.804 where: short stacking energy: -179.649 Base-Backbone interact. energy: -0.967 local terms energy: -172.719016 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -55.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -422.386372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.386372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.386372 (E_RNA) where: Base-Base interactions energy: -247.147 where: short stacking energy: -132.430 Base-Backbone interact. energy: -1.894 local terms energy: -173.345389 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -26.989 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: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -195.714724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.714724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.714724 (E_RNA) where: Base-Base interactions energy: -62.364 where: short stacking energy: -47.667 Base-Backbone interact. energy: -0.671 local terms energy: -132.679082 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -15.039 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: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -831.829215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.829215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.829215 (E_RNA) where: Base-Base interactions energy: -584.529 where: short stacking energy: -238.076 Base-Backbone interact. energy: 0.879 local terms energy: -248.178967 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -52.497 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -61.808 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: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -804.531242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.531242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.531242 (E_RNA) where: Base-Base interactions energy: -549.434 where: short stacking energy: -247.003 Base-Backbone interact. energy: -0.489 local terms energy: -254.608135 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -41.047 tors. eta vs tors. theta energy: -72.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -766.857743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.857743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.857743 (E_RNA) where: Base-Base interactions energy: -543.677 where: short stacking energy: -215.546 Base-Backbone interact. energy: 0.361 local terms energy: -223.541612 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -47.617 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -59.777 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: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -784.523219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.523219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.523219 (E_RNA) where: Base-Base interactions energy: -547.830 where: short stacking energy: -221.277 Base-Backbone interact. energy: -0.228 local terms energy: -236.465537 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -68.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -681.899205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.899205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.899205 (E_RNA) where: Base-Base interactions energy: -465.233 where: short stacking energy: -211.194 Base-Backbone interact. energy: -1.725 local terms energy: -214.941136 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -51.709 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: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -697.937523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.937523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.937523 (E_RNA) where: Base-Base interactions energy: -467.099 where: short stacking energy: -213.586 Base-Backbone interact. energy: -0.414 local terms energy: -230.423757 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -51.057 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -64.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -656.297986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.297986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.297986 (E_RNA) where: Base-Base interactions energy: -444.798 where: short stacking energy: -198.286 Base-Backbone interact. energy: -0.286 local terms energy: -211.214292 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -60.277 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: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -595.170593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.170593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.170593 (E_RNA) where: Base-Base interactions energy: -397.467 where: short stacking energy: -185.440 Base-Backbone interact. energy: 1.390 local terms energy: -199.093005 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -51.595 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: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -406.415895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.415895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.415895 (E_RNA) where: Base-Base interactions energy: -251.121 where: short stacking energy: -117.974 Base-Backbone interact. energy: 1.849 local terms energy: -157.143839 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -10.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -197.104812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.104812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.104812 (E_RNA) where: Base-Base interactions energy: -69.858 where: short stacking energy: -63.125 Base-Backbone interact. energy: -1.623 local terms energy: -125.624041 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -0.098 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: 102 Temperature: 0.900000 Total energy: -828.780325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.780325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.780325 (E_RNA) where: Base-Base interactions energy: -592.528 where: short stacking energy: -234.600 Base-Backbone interact. energy: -2.947 local terms energy: -233.305663 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -66.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -804.270722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.270722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.270722 (E_RNA) where: Base-Base interactions energy: -548.622 where: short stacking energy: -241.913 Base-Backbone interact. energy: -0.242 local terms energy: -255.406589 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -75.607 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: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -790.947965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.947965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.947965 (E_RNA) where: Base-Base interactions energy: -552.638 where: short stacking energy: -227.430 Base-Backbone interact. energy: 0.088 local terms energy: -238.397719 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -61.247 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: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -757.732751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.732751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.732751 (E_RNA) where: Base-Base interactions energy: -522.162 where: short stacking energy: -220.122 Base-Backbone interact. energy: 0.120 local terms energy: -235.690835 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -63.829 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: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -703.816733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.816733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.816733 (E_RNA) where: Base-Base interactions energy: -462.111 where: short stacking energy: -230.074 Base-Backbone interact. energy: -0.127 local terms energy: -241.578071 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -39.750 tors. eta vs tors. theta energy: -71.559 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: 102 Temperature: 1.150000 Total energy: -666.600120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.600120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.600120 (E_RNA) where: Base-Base interactions energy: -462.174 where: short stacking energy: -200.631 Base-Backbone interact. energy: 0.165 local terms energy: -204.590967 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -56.937 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: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -637.997076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.997076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.997076 (E_RNA) where: Base-Base interactions energy: -431.191 where: short stacking energy: -188.324 Base-Backbone interact. energy: -1.015 local terms energy: -205.791266 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -52.401 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: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -579.043647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.043647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.043647 (E_RNA) where: Base-Base interactions energy: -384.379 where: short stacking energy: -176.775 Base-Backbone interact. energy: 0.115 local terms energy: -194.779539 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -51.018 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: 102 Temperature: 1.300000 Total energy: -398.112578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.112578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.112578 (E_RNA) where: Base-Base interactions energy: -261.156 where: short stacking energy: -104.296 Base-Backbone interact. energy: 3.556 local terms energy: -140.512901 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -13.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -225.927282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.927282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.927282 (E_RNA) where: Base-Base interactions energy: -78.195 where: short stacking energy: -71.390 Base-Backbone interact. energy: -0.273 local terms energy: -147.459310 where: bonds (distance) C4'-P energy: -50.347 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -19.486 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: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -831.941152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.941152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.941152 (E_RNA) where: Base-Base interactions energy: -593.025 where: short stacking energy: -225.525 Base-Backbone interact. energy: -0.897 local terms energy: -238.019393 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -59.388 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: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -819.128230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.128230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.128230 (E_RNA) where: Base-Base interactions energy: -576.070 where: short stacking energy: -235.093 Base-Backbone interact. energy: -0.061 local terms energy: -242.997690 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -64.807 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: 103 Temperature: 1.000000 Total energy: -810.801976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.801976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.801976 (E_RNA) where: Base-Base interactions energy: -559.954 where: short stacking energy: -251.743 Base-Backbone interact. energy: -0.379 local terms energy: -250.468233 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -72.825 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: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -759.384662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.384662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.384662 (E_RNA) where: Base-Base interactions energy: -517.882 where: short stacking energy: -221.488 Base-Backbone interact. energy: -0.209 local terms energy: -241.293639 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -53.150 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -59.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -721.082040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.082040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.082040 (E_RNA) where: Base-Base interactions energy: -479.983 where: short stacking energy: -226.778 Base-Backbone interact. energy: -1.235 local terms energy: -239.864684 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -70.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -638.526678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.526678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.526678 (E_RNA) where: Base-Base interactions energy: -420.604 where: short stacking energy: -192.382 Base-Backbone interact. energy: -1.553 local terms energy: -216.369888 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -35.703 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: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -656.249390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.249390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.249390 (E_RNA) where: Base-Base interactions energy: -437.443 where: short stacking energy: -211.423 Base-Backbone interact. energy: -2.069 local terms energy: -216.737884 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -61.323 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: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -556.575204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.575204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.575204 (E_RNA) where: Base-Base interactions energy: -372.844 where: short stacking energy: -174.662 Base-Backbone interact. energy: 2.627 local terms energy: -186.359141 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -43.662 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: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -409.776095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.776095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.776095 (E_RNA) where: Base-Base interactions energy: -270.434 where: short stacking energy: -127.750 Base-Backbone interact. energy: -0.687 local terms energy: -138.655054 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -40.534 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -17.165 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: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -221.956464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.956464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.956464 (E_RNA) where: Base-Base interactions energy: -97.139 where: short stacking energy: -67.024 Base-Backbone interact. energy: 1.310 local terms energy: -126.126704 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: 8.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -826.893392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.893392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.893392 (E_RNA) where: Base-Base interactions energy: -579.398 where: short stacking energy: -221.500 Base-Backbone interact. energy: 0.490 local terms energy: -247.985410 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -54.735 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -59.843 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: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -819.930997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.930997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.930997 (E_RNA) where: Base-Base interactions energy: -586.455 where: short stacking energy: -240.106 Base-Backbone interact. energy: -1.434 local terms energy: -232.042721 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -67.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -786.023738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.023738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.023738 (E_RNA) where: Base-Base interactions energy: -542.475 where: short stacking energy: -236.503 Base-Backbone interact. energy: 2.294 local terms energy: -245.842158 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -56.149 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -70.255 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: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -758.133022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.133022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.133022 (E_RNA) where: Base-Base interactions energy: -515.645 where: short stacking energy: -233.524 Base-Backbone interact. energy: -0.026 local terms energy: -242.461972 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -72.290 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: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -705.866212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.866212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.866212 (E_RNA) where: Base-Base interactions energy: -471.814 where: short stacking energy: -212.131 Base-Backbone interact. energy: -0.213 local terms energy: -233.839412 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -60.607 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: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -660.201019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.201019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.201019 (E_RNA) where: Base-Base interactions energy: -451.930 where: short stacking energy: -201.575 Base-Backbone interact. energy: -0.480 local terms energy: -207.791144 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -50.793 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: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -639.753491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.753491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.753491 (E_RNA) where: Base-Base interactions energy: -452.626 where: short stacking energy: -185.023 Base-Backbone interact. energy: 0.153 local terms energy: -187.279857 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -51.883 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: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -585.599762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.599762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.599762 (E_RNA) where: Base-Base interactions energy: -395.325 where: short stacking energy: -169.585 Base-Backbone interact. energy: 1.823 local terms energy: -192.097593 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -20.486 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: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -421.980938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.980938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.980938 (E_RNA) where: Base-Base interactions energy: -266.606 where: short stacking energy: -124.593 Base-Backbone interact. energy: -0.770 local terms energy: -154.604826 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -22.860 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: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -209.513255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.513255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.513255 (E_RNA) where: Base-Base interactions energy: -68.215 where: short stacking energy: -63.915 Base-Backbone interact. energy: 0.184 local terms energy: -141.482139 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: 10.496 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: 105 Temperature: 0.900000 Total energy: -842.047495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.047495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.047495 (E_RNA) where: Base-Base interactions energy: -585.409 where: short stacking energy: -226.409 Base-Backbone interact. energy: -1.133 local terms energy: -255.506166 where: bonds (distance) C4'-P energy: -54.580 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -57.670 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: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -802.827006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.827006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.827006 (E_RNA) where: Base-Base interactions energy: -545.331 where: short stacking energy: -242.942 Base-Backbone interact. energy: 2.920 local terms energy: -260.415104 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -42.972 tors. eta vs tors. theta energy: -68.398 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: 105 Temperature: 1.000000 Total energy: -802.895599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.895599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.895599 (E_RNA) where: Base-Base interactions energy: -567.203 where: short stacking energy: -232.794 Base-Backbone interact. energy: -2.313 local terms energy: -233.379450 where: bonds (distance) C4'-P energy: -36.269 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -69.855 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: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -719.455039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.455039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.455039 (E_RNA) where: Base-Base interactions energy: -479.212 where: short stacking energy: -222.307 Base-Backbone interact. energy: -0.246 local terms energy: -239.997436 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -64.237 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: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -740.492191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.492191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.492191 (E_RNA) where: Base-Base interactions energy: -513.080 where: short stacking energy: -224.514 Base-Backbone interact. energy: -0.449 local terms energy: -226.962999 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -63.895 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: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -639.489565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.489565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.489565 (E_RNA) where: Base-Base interactions energy: -428.800 where: short stacking energy: -189.312 Base-Backbone interact. energy: -1.095 local terms energy: -209.594118 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -27.394 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: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -634.585728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.585728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.585728 (E_RNA) where: Base-Base interactions energy: -429.294 where: short stacking energy: -187.681 Base-Backbone interact. energy: -0.957 local terms energy: -204.334239 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -54.936 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: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -556.537349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.537349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.537349 (E_RNA) where: Base-Base interactions energy: -360.320 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.541 local terms energy: -195.676669 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -47.158 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: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -399.633541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.633541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.633541 (E_RNA) where: Base-Base interactions energy: -229.668 where: short stacking energy: -115.949 Base-Backbone interact. energy: 0.971 local terms energy: -170.935835 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -30.492 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: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -205.455265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.455265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.455265 (E_RNA) where: Base-Base interactions energy: -70.081 where: short stacking energy: -61.148 Base-Backbone interact. energy: 0.300 local terms energy: -135.674230 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: 11.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -823.121485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.121485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.121485 (E_RNA) where: Base-Base interactions energy: -582.625 where: short stacking energy: -240.227 Base-Backbone interact. energy: -0.365 local terms energy: -240.132129 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -63.088 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: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -778.180431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.180431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.180431 (E_RNA) where: Base-Base interactions energy: -530.696 where: short stacking energy: -219.563 Base-Backbone interact. energy: -0.921 local terms energy: -246.563090 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -66.235 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: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -785.600060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.600060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.600060 (E_RNA) where: Base-Base interactions energy: -548.120 where: short stacking energy: -236.870 Base-Backbone interact. energy: 0.027 local terms energy: -237.507284 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -62.137 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: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -699.666341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.666341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.666341 (E_RNA) where: Base-Base interactions energy: -474.514 where: short stacking energy: -218.266 Base-Backbone interact. energy: -1.304 local terms energy: -223.848281 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -49.568 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -60.837 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: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -678.259797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.259797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.259797 (E_RNA) where: Base-Base interactions energy: -454.494 where: short stacking energy: -203.801 Base-Backbone interact. energy: -0.505 local terms energy: -223.259987 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -52.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -720.954649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.954649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.954649 (E_RNA) where: Base-Base interactions energy: -489.704 where: short stacking energy: -211.604 Base-Backbone interact. energy: -0.607 local terms energy: -230.643919 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -64.143 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: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -644.676650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.676650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.676650 (E_RNA) where: Base-Base interactions energy: -436.880 where: short stacking energy: -192.186 Base-Backbone interact. energy: -1.146 local terms energy: -206.650455 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -52.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -462.677691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.677691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.677691 (E_RNA) where: Base-Base interactions energy: -291.363 where: short stacking energy: -127.954 Base-Backbone interact. energy: -0.805 local terms energy: -170.509739 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -29.725 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: 106 Temperature: 1.300000 Total energy: -418.662962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.662962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.662962 (E_RNA) where: Base-Base interactions energy: -264.303 where: short stacking energy: -122.242 Base-Backbone interact. energy: -1.334 local terms energy: -153.025573 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -12.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -201.059273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.059273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.059273 (E_RNA) where: Base-Base interactions energy: -80.146 where: short stacking energy: -58.778 Base-Backbone interact. energy: -0.379 local terms energy: -120.533319 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: 7.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -841.772920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.772920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.772920 (E_RNA) where: Base-Base interactions energy: -591.371 where: short stacking energy: -239.845 Base-Backbone interact. energy: -1.282 local terms energy: -249.119148 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -65.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -783.783269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.783269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.783269 (E_RNA) where: Base-Base interactions energy: -550.935 where: short stacking energy: -220.732 Base-Backbone interact. energy: -1.039 local terms energy: -231.809008 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -59.834 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: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -769.487288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.487288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.487288 (E_RNA) where: Base-Base interactions energy: -550.703 where: short stacking energy: -225.851 Base-Backbone interact. energy: -0.331 local terms energy: -218.452542 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -68.657 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: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -728.515272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.515272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.515272 (E_RNA) where: Base-Base interactions energy: -486.212 where: short stacking energy: -212.302 Base-Backbone interact. energy: 0.029 local terms energy: -242.332473 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -53.421 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -65.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -690.650599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.650599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.650599 (E_RNA) where: Base-Base interactions energy: -478.574 where: short stacking energy: -220.556 Base-Backbone interact. energy: 0.393 local terms energy: -212.469554 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -55.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -730.667462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.667462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.667462 (E_RNA) where: Base-Base interactions energy: -500.617 where: short stacking energy: -223.106 Base-Backbone interact. energy: -0.241 local terms energy: -229.809022 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -65.491 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: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -655.896319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.896319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.896319 (E_RNA) where: Base-Base interactions energy: -452.233 where: short stacking energy: -199.797 Base-Backbone interact. energy: -1.121 local terms energy: -202.542360 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -56.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -511.673471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.673471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.673471 (E_RNA) where: Base-Base interactions energy: -321.506 where: short stacking energy: -144.908 Base-Backbone interact. energy: -0.257 local terms energy: -189.911063 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -33.013 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: 107 Temperature: 1.300000 Total energy: -416.883576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.883576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.883576 (E_RNA) where: Base-Base interactions energy: -238.120 where: short stacking energy: -128.243 Base-Backbone interact. energy: -1.418 local terms energy: -177.345401 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -30.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -206.787551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.787551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.787551 (E_RNA) where: Base-Base interactions energy: -74.390 where: short stacking energy: -68.161 Base-Backbone interact. energy: -1.116 local terms energy: -131.281593 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -21.417 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -825.925565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.925565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.925565 (E_RNA) where: Base-Base interactions energy: -583.169 where: short stacking energy: -246.423 Base-Backbone interact. energy: -0.122 local terms energy: -242.633988 where: bonds (distance) C4'-P energy: -52.469 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -48.966 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -63.288 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: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -810.142709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.142709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.142709 (E_RNA) where: Base-Base interactions energy: -566.250 where: short stacking energy: -221.576 Base-Backbone interact. energy: -0.903 local terms energy: -242.989353 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -51.184 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -66.692 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: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -792.637104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.637104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.637104 (E_RNA) where: Base-Base interactions energy: -542.429 where: short stacking energy: -240.320 Base-Backbone interact. energy: -0.298 local terms energy: -249.909750 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -69.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -721.818561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.818561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.818561 (E_RNA) where: Base-Base interactions energy: -482.906 where: short stacking energy: -222.766 Base-Backbone interact. energy: -0.695 local terms energy: -238.217964 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -53.253 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -62.312 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: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -722.015285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.015285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.015285 (E_RNA) where: Base-Base interactions energy: -502.584 where: short stacking energy: -221.974 Base-Backbone interact. energy: -0.618 local terms energy: -218.812876 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -68.808 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: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -635.128924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.128924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.128924 (E_RNA) where: Base-Base interactions energy: -418.376 where: short stacking energy: -177.405 Base-Backbone interact. energy: 5.290 local terms energy: -222.043495 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -31.616 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: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -686.269222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.269222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.269222 (E_RNA) where: Base-Base interactions energy: -459.692 where: short stacking energy: -198.574 Base-Backbone interact. energy: -0.608 local terms energy: -225.969567 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -54.818 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: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -501.823506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.823506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.823506 (E_RNA) where: Base-Base interactions energy: -315.703 where: short stacking energy: -146.408 Base-Backbone interact. energy: -1.144 local terms energy: -184.976760 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -39.539 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: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -340.191264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.191264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.191264 (E_RNA) where: Base-Base interactions energy: -185.541 where: short stacking energy: -101.031 Base-Backbone interact. energy: 0.138 local terms energy: -154.788100 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -13.037 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: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -210.324383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.324383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.324383 (E_RNA) where: Base-Base interactions energy: -77.708 where: short stacking energy: -78.220 Base-Backbone interact. energy: -0.231 local terms energy: -132.385854 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -817.480301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.480301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.480301 (E_RNA) where: Base-Base interactions energy: -577.330 where: short stacking energy: -227.552 Base-Backbone interact. energy: -0.384 local terms energy: -239.766546 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -52.471 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -64.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -798.557687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.557687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.557687 (E_RNA) where: Base-Base interactions energy: -563.070 where: short stacking energy: -224.178 Base-Backbone interact. energy: -1.157 local terms energy: -234.330868 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -63.241 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: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -802.223617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.223617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.223617 (E_RNA) where: Base-Base interactions energy: -546.327 where: short stacking energy: -249.183 Base-Backbone interact. energy: 0.252 local terms energy: -256.148824 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -74.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -727.710941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.710941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.710941 (E_RNA) where: Base-Base interactions energy: -509.050 where: short stacking energy: -216.305 Base-Backbone interact. energy: -0.678 local terms energy: -217.983439 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -61.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -696.453320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.453320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.453320 (E_RNA) where: Base-Base interactions energy: -470.581 where: short stacking energy: -211.728 Base-Backbone interact. energy: -0.217 local terms energy: -225.655023 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -49.561 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -54.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -723.993771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.993771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.993771 (E_RNA) where: Base-Base interactions energy: -502.923 where: short stacking energy: -208.763 Base-Backbone interact. energy: -0.556 local terms energy: -220.515673 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -54.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -609.051073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.051073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.051073 (E_RNA) where: Base-Base interactions energy: -388.913 where: short stacking energy: -185.820 Base-Backbone interact. energy: -1.277 local terms energy: -218.861026 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -59.260 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: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -489.239129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.239129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.239129 (E_RNA) where: Base-Base interactions energy: -313.971 where: short stacking energy: -135.260 Base-Backbone interact. energy: -0.960 local terms energy: -174.308733 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -36.320 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: 109 Temperature: 1.300000 Total energy: -338.041181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.041181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.041181 (E_RNA) where: Base-Base interactions energy: -195.356 where: short stacking energy: -96.200 Base-Backbone interact. energy: 2.661 local terms energy: -145.346181 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -7.434 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: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -212.614586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.614586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.614586 (E_RNA) where: Base-Base interactions energy: -82.749 where: short stacking energy: -75.949 Base-Backbone interact. energy: -0.471 local terms energy: -129.394552 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: 0.588 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: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -814.612908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.612908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.612908 (E_RNA) where: Base-Base interactions energy: -571.581 where: short stacking energy: -221.768 Base-Backbone interact. energy: -1.101 local terms energy: -241.930394 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -58.185 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: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -802.270712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.270712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.270712 (E_RNA) where: Base-Base interactions energy: -562.709 where: short stacking energy: -230.455 Base-Backbone interact. energy: 1.111 local terms energy: -240.673423 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -64.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -804.287730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.287730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.287730 (E_RNA) where: Base-Base interactions energy: -562.257 where: short stacking energy: -253.055 Base-Backbone interact. energy: 2.647 local terms energy: -244.676930 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -37.756 tors. eta vs tors. theta energy: -72.228 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: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -750.400503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.400503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.400503 (E_RNA) where: Base-Base interactions energy: -519.294 where: short stacking energy: -218.182 Base-Backbone interact. energy: -0.646 local terms energy: -230.459734 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -59.256 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: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -727.918080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.918080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.918080 (E_RNA) where: Base-Base interactions energy: -503.832 where: short stacking energy: -199.059 Base-Backbone interact. energy: -0.695 local terms energy: -223.391226 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -41.445 tors. eta vs tors. theta energy: -56.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -652.650534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.650534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.650534 (E_RNA) where: Base-Base interactions energy: -443.307 where: short stacking energy: -195.575 Base-Backbone interact. energy: -0.896 local terms energy: -208.447123 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -31.331 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: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -619.683657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.683657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.683657 (E_RNA) where: Base-Base interactions energy: -411.333 where: short stacking energy: -175.968 Base-Backbone interact. energy: -1.073 local terms energy: -207.277087 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -534.143519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.143519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.143519 (E_RNA) where: Base-Base interactions energy: -341.931 where: short stacking energy: -142.424 Base-Backbone interact. energy: 2.087 local terms energy: -194.299374 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -38.155 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: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -404.254914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.254914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.254914 (E_RNA) where: Base-Base interactions energy: -237.043 where: short stacking energy: -120.210 Base-Backbone interact. energy: 2.408 local terms energy: -169.619961 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -26.725 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: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -218.279936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.279936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.279936 (E_RNA) where: Base-Base interactions energy: -96.059 where: short stacking energy: -73.258 Base-Backbone interact. energy: -0.360 local terms energy: -121.861845 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -25.949 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -830.550445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.550445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.550445 (E_RNA) where: Base-Base interactions energy: -575.498 where: short stacking energy: -236.844 Base-Backbone interact. energy: -1.827 local terms energy: -253.225307 where: bonds (distance) C4'-P energy: -53.365 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -71.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -806.753968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.753968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.753968 (E_RNA) where: Base-Base interactions energy: -568.598 where: short stacking energy: -240.999 Base-Backbone interact. energy: -0.341 local terms energy: -237.814305 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -67.233 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: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -790.150604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.150604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.150604 (E_RNA) where: Base-Base interactions energy: -540.173 where: short stacking energy: -240.670 Base-Backbone interact. energy: 0.768 local terms energy: -250.745590 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -66.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -760.953030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.953030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.953030 (E_RNA) where: Base-Base interactions energy: -520.040 where: short stacking energy: -233.769 Base-Backbone interact. energy: -0.878 local terms energy: -240.034977 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -70.267 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: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -706.606154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.606154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.606154 (E_RNA) where: Base-Base interactions energy: -495.194 where: short stacking energy: -189.188 Base-Backbone interact. energy: -0.762 local terms energy: -210.650136 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -40.062 tors. eta vs tors. theta energy: -45.741 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: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -665.826586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.826586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.826586 (E_RNA) where: Base-Base interactions energy: -446.109 where: short stacking energy: -195.723 Base-Backbone interact. energy: 0.675 local terms energy: -220.392720 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -48.392 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -53.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -589.473834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.473834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.473834 (E_RNA) where: Base-Base interactions energy: -399.725 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.668 local terms energy: -189.080286 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -41.065 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: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -476.610711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.610711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.610711 (E_RNA) where: Base-Base interactions energy: -299.012 where: short stacking energy: -144.727 Base-Backbone interact. energy: -1.009 local terms energy: -176.589569 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -21.857 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -385.135938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.135938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.135938 (E_RNA) where: Base-Base interactions energy: -226.010 where: short stacking energy: -105.463 Base-Backbone interact. energy: -1.842 local terms energy: -157.284275 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -12.844 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: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -215.819993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.819993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.819993 (E_RNA) where: Base-Base interactions energy: -67.076 where: short stacking energy: -59.939 Base-Backbone interact. energy: -1.194 local terms energy: -147.549818 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -8.943 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: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -836.093619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.093619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.093619 (E_RNA) where: Base-Base interactions energy: -583.997 where: short stacking energy: -241.783 Base-Backbone interact. energy: 1.154 local terms energy: -253.250065 where: bonds (distance) C4'-P energy: -52.657 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -51.425 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -68.642 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: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -820.738811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.738811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.738811 (E_RNA) where: Base-Base interactions energy: -570.474 where: short stacking energy: -240.939 Base-Backbone interact. energy: -1.755 local terms energy: -248.510294 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -55.291 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -65.761 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: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -768.179493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.179493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.179493 (E_RNA) where: Base-Base interactions energy: -525.206 where: short stacking energy: -235.733 Base-Backbone interact. energy: -0.823 local terms energy: -242.150587 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -56.845 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -65.622 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: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -785.924546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.924546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.924546 (E_RNA) where: Base-Base interactions energy: -552.153 where: short stacking energy: -236.622 Base-Backbone interact. energy: -0.565 local terms energy: -233.207119 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -53.631 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -69.322 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: 112 Temperature: 1.100000 Total energy: -721.231314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.231314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.231314 (E_RNA) where: Base-Base interactions energy: -511.931 where: short stacking energy: -194.563 Base-Backbone interact. energy: -0.527 local terms energy: -208.773472 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -44.967 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: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -687.211153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.211153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.211153 (E_RNA) where: Base-Base interactions energy: -470.392 where: short stacking energy: -226.987 Base-Backbone interact. energy: 1.062 local terms energy: -217.881365 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -64.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -608.569050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.569050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.569050 (E_RNA) where: Base-Base interactions energy: -406.683 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.265 local terms energy: -201.621555 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -44.674 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: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -571.689871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.689871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.689871 (E_RNA) where: Base-Base interactions energy: -397.860 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.738 local terms energy: -173.092190 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -42.950 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: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -386.923646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.923646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.923646 (E_RNA) where: Base-Base interactions energy: -228.326 where: short stacking energy: -115.265 Base-Backbone interact. energy: -1.643 local terms energy: -156.954887 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -13.961 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: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -211.378510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.378510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.378510 (E_RNA) where: Base-Base interactions energy: -72.953 where: short stacking energy: -58.494 Base-Backbone interact. energy: -0.485 local terms energy: -137.940205 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -23.887 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: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -829.827133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.827133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.827133 (E_RNA) where: Base-Base interactions energy: -581.005 where: short stacking energy: -232.976 Base-Backbone interact. energy: -0.070 local terms energy: -248.752308 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -56.953 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -68.244 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: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -812.625864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.625864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.625864 (E_RNA) where: Base-Base interactions energy: -566.965 where: short stacking energy: -227.769 Base-Backbone interact. energy: -0.547 local terms energy: -245.113547 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -59.950 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -64.833 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: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -756.662253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.662253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.662253 (E_RNA) where: Base-Base interactions energy: -522.490 where: short stacking energy: -227.801 Base-Backbone interact. energy: -0.322 local terms energy: -233.850272 where: bonds (distance) C4'-P energy: -54.263 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -62.915 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: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -793.132959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.132959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.132959 (E_RNA) where: Base-Base interactions energy: -542.162 where: short stacking energy: -255.296 Base-Backbone interact. energy: -0.203 local terms energy: -250.767867 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -75.662 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: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -679.273706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.273706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.273706 (E_RNA) where: Base-Base interactions energy: -472.596 where: short stacking energy: -179.063 Base-Backbone interact. energy: -0.766 local terms energy: -205.911884 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -685.028438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.028438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.028438 (E_RNA) where: Base-Base interactions energy: -459.178 where: short stacking energy: -204.905 Base-Backbone interact. energy: -0.399 local terms energy: -225.451166 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -68.640 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: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -598.040442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.040442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.040442 (E_RNA) where: Base-Base interactions energy: -409.721 where: short stacking energy: -169.544 Base-Backbone interact. energy: -0.758 local terms energy: -187.562033 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -45.105 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: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -539.177370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.177370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.177370 (E_RNA) where: Base-Base interactions energy: -364.020 where: short stacking energy: -158.041 Base-Backbone interact. energy: 2.072 local terms energy: -177.229869 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -397.409260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.409260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.409260 (E_RNA) where: Base-Base interactions energy: -238.557 where: short stacking energy: -113.298 Base-Backbone interact. energy: -0.173 local terms energy: -158.679570 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -16.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -223.985354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.985354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.985354 (E_RNA) where: Base-Base interactions energy: -98.178 where: short stacking energy: -75.883 Base-Backbone interact. energy: -0.639 local terms energy: -125.168613 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: 3.803 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: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -805.694902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.694902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.694902 (E_RNA) where: Base-Base interactions energy: -558.171 where: short stacking energy: -221.350 Base-Backbone interact. energy: -1.561 local terms energy: -245.962718 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -65.151 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: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -798.561548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.561548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.561548 (E_RNA) where: Base-Base interactions energy: -565.358 where: short stacking energy: -241.676 Base-Backbone interact. energy: 1.923 local terms energy: -235.125968 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -62.670 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: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -797.414120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.414120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.414120 (E_RNA) where: Base-Base interactions energy: -554.187 where: short stacking energy: -235.751 Base-Backbone interact. energy: 0.798 local terms energy: -244.024845 where: bonds (distance) C4'-P energy: -49.980 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -69.617 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: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -732.177662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.177662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.177662 (E_RNA) where: Base-Base interactions energy: -513.293 where: short stacking energy: -215.412 Base-Backbone interact. energy: -0.746 local terms energy: -218.138805 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -62.012 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: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -692.268023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.268023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.268023 (E_RNA) where: Base-Base interactions energy: -473.420 where: short stacking energy: -211.352 Base-Backbone interact. energy: 1.561 local terms energy: -220.409449 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -50.246 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: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -687.972542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.972542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.972542 (E_RNA) where: Base-Base interactions energy: -474.533 where: short stacking energy: -211.310 Base-Backbone interact. energy: -0.701 local terms energy: -212.738510 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -54.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -553.702394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.702394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.702394 (E_RNA) where: Base-Base interactions energy: -367.629 where: short stacking energy: -156.195 Base-Backbone interact. energy: -1.038 local terms energy: -185.035643 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -42.378 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: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -599.469855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.469855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.469855 (E_RNA) where: Base-Base interactions energy: -397.364 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.699 local terms energy: -201.406684 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -49.021 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: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -413.197181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.197181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.197181 (E_RNA) where: Base-Base interactions energy: -248.100 where: short stacking energy: -127.976 Base-Backbone interact. energy: 0.421 local terms energy: -165.517931 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -23.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -210.366204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.366204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.366204 (E_RNA) where: Base-Base interactions energy: -88.828 where: short stacking energy: -64.986 Base-Backbone interact. energy: 1.689 local terms energy: -123.227755 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: 12.912 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: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -831.250329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.250329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.250329 (E_RNA) where: Base-Base interactions energy: -577.371 where: short stacking energy: -232.816 Base-Backbone interact. energy: -0.110 local terms energy: -253.768613 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -51.087 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -65.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -805.157270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.157270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.157270 (E_RNA) where: Base-Base interactions energy: -560.855 where: short stacking energy: -252.564 Base-Backbone interact. energy: 0.492 local terms energy: -244.794193 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -72.748 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: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -778.533508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.533508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.533508 (E_RNA) where: Base-Base interactions energy: -539.822 where: short stacking energy: -214.623 Base-Backbone interact. energy: -0.372 local terms energy: -238.340096 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -62.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -711.281805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.281805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.281805 (E_RNA) where: Base-Base interactions energy: -498.615 where: short stacking energy: -200.649 Base-Backbone interact. energy: 0.189 local terms energy: -212.856300 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -60.964 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: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -693.022591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.022591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.022591 (E_RNA) where: Base-Base interactions energy: -468.146 where: short stacking energy: -216.517 Base-Backbone interact. energy: -0.332 local terms energy: -224.544314 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -55.737 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -59.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -683.078484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.078484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.078484 (E_RNA) where: Base-Base interactions energy: -483.884 where: short stacking energy: -197.241 Base-Backbone interact. energy: -0.668 local terms energy: -198.525819 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -42.522 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: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -542.612752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.612752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.612752 (E_RNA) where: Base-Base interactions energy: -358.017 where: short stacking energy: -150.274 Base-Backbone interact. energy: -0.832 local terms energy: -183.764166 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -33.481 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: 115 Temperature: 1.250000 Total energy: -560.231549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.231549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.231549 (E_RNA) where: Base-Base interactions energy: -385.882 where: short stacking energy: -168.786 Base-Backbone interact. energy: 2.158 local terms energy: -176.507055 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -44.205 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: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -403.778366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.778366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.778366 (E_RNA) where: Base-Base interactions energy: -235.415 where: short stacking energy: -120.596 Base-Backbone interact. energy: -0.124 local terms energy: -168.238894 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -19.829 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: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -201.977803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.977803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.977803 (E_RNA) where: Base-Base interactions energy: -88.971 where: short stacking energy: -73.983 Base-Backbone interact. energy: -0.474 local terms energy: -112.532787 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: 4.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -818.218703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.218703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.218703 (E_RNA) where: Base-Base interactions energy: -574.948 where: short stacking energy: -252.077 Base-Backbone interact. energy: -0.314 local terms energy: -242.955795 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -76.853 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: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -788.245231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.245231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.245231 (E_RNA) where: Base-Base interactions energy: -547.622 where: short stacking energy: -216.949 Base-Backbone interact. energy: -0.747 local terms energy: -239.876332 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -57.702 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -62.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -774.243623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.243623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.243623 (E_RNA) where: Base-Base interactions energy: -540.303 where: short stacking energy: -215.312 Base-Backbone interact. energy: -0.161 local terms energy: -233.779596 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -63.886 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: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -720.219888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.219888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.219888 (E_RNA) where: Base-Base interactions energy: -488.266 where: short stacking energy: -213.255 Base-Backbone interact. energy: 0.284 local terms energy: -232.238265 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -54.399 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: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -682.275680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.275680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.275680 (E_RNA) where: Base-Base interactions energy: -463.203 where: short stacking energy: -205.966 Base-Backbone interact. energy: -0.819 local terms energy: -218.253010 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -56.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -660.525710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.525710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.525710 (E_RNA) where: Base-Base interactions energy: -447.325 where: short stacking energy: -195.433 Base-Backbone interact. energy: -1.158 local terms energy: -212.042391 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -55.530 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: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -636.231662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.231662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.231662 (E_RNA) where: Base-Base interactions energy: -453.290 where: short stacking energy: -181.885 Base-Backbone interact. energy: 0.062 local terms energy: -183.004206 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -45.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -525.825530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.825530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.825530 (E_RNA) where: Base-Base interactions energy: -348.838 where: short stacking energy: -146.970 Base-Backbone interact. energy: -1.374 local terms energy: -175.613769 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -50.842 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -30.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -374.914669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.914669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.914669 (E_RNA) where: Base-Base interactions energy: -235.191 where: short stacking energy: -124.009 Base-Backbone interact. energy: 2.104 local terms energy: -141.827243 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -17.336 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: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -222.389095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.389095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.389095 (E_RNA) where: Base-Base interactions energy: -104.152 where: short stacking energy: -68.793 Base-Backbone interact. energy: -0.751 local terms energy: -117.486520 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: 0.690 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: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -829.511744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.511744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.511744 (E_RNA) where: Base-Base interactions energy: -573.985 where: short stacking energy: -264.244 Base-Backbone interact. energy: -0.504 local terms energy: -255.022494 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -78.156 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: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -806.527749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.527749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.527749 (E_RNA) where: Base-Base interactions energy: -567.854 where: short stacking energy: -221.254 Base-Backbone interact. energy: -1.349 local terms energy: -237.325032 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -59.610 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: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -753.647315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.647315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.647315 (E_RNA) where: Base-Base interactions energy: -514.931 where: short stacking energy: -204.827 Base-Backbone interact. energy: -0.348 local terms energy: -238.368330 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -56.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -736.748852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.748852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.748852 (E_RNA) where: Base-Base interactions energy: -495.752 where: short stacking energy: -227.157 Base-Backbone interact. energy: -0.293 local terms energy: -240.704093 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -56.142 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -66.584 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: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -703.429400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.429400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.429400 (E_RNA) where: Base-Base interactions energy: -479.295 where: short stacking energy: -201.743 Base-Backbone interact. energy: -1.629 local terms energy: -222.505274 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -51.155 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: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -682.258700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.258700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.258700 (E_RNA) where: Base-Base interactions energy: -475.895 where: short stacking energy: -196.529 Base-Backbone interact. energy: -0.921 local terms energy: -205.442075 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -60.239 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: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -639.775902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.775902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.775902 (E_RNA) where: Base-Base interactions energy: -436.608 where: short stacking energy: -177.064 Base-Backbone interact. energy: -1.182 local terms energy: -201.985681 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -55.674 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -48.168 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: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -511.563973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.563973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.563973 (E_RNA) where: Base-Base interactions energy: -332.044 where: short stacking energy: -152.194 Base-Backbone interact. energy: -0.637 local terms energy: -178.882880 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -34.342 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: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -415.443304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.443304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.443304 (E_RNA) where: Base-Base interactions energy: -242.487 where: short stacking energy: -133.570 Base-Backbone interact. energy: 0.856 local terms energy: -173.812390 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -28.392 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: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -201.652316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.652316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.652316 (E_RNA) where: Base-Base interactions energy: -70.541 where: short stacking energy: -65.749 Base-Backbone interact. energy: 0.530 local terms energy: -131.641645 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: 11.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -831.112588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.112588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.112588 (E_RNA) where: Base-Base interactions energy: -578.451 where: short stacking energy: -260.298 Base-Backbone interact. energy: -0.323 local terms energy: -252.337744 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -78.317 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: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -804.295343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.295343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.295343 (E_RNA) where: Base-Base interactions energy: -556.369 where: short stacking energy: -214.603 Base-Backbone interact. energy: -1.431 local terms energy: -246.495609 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -63.042 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: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -743.068761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.068761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.068761 (E_RNA) where: Base-Base interactions energy: -532.391 where: short stacking energy: -205.047 Base-Backbone interact. energy: -0.073 local terms energy: -210.604504 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -54.895 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: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -723.937565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.937565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.937565 (E_RNA) where: Base-Base interactions energy: -505.086 where: short stacking energy: -236.556 Base-Backbone interact. energy: -0.300 local terms energy: -218.551559 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -54.173 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -65.073 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: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -700.221261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.221261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.221261 (E_RNA) where: Base-Base interactions energy: -475.048 where: short stacking energy: -195.035 Base-Backbone interact. energy: -0.263 local terms energy: -224.910702 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -54.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -661.860417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.860417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.860417 (E_RNA) where: Base-Base interactions energy: -449.415 where: short stacking energy: -186.043 Base-Backbone interact. energy: -1.439 local terms energy: -211.006074 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -611.169046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.169046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.169046 (E_RNA) where: Base-Base interactions energy: -412.491 where: short stacking energy: -176.893 Base-Backbone interact. energy: 1.746 local terms energy: -200.424174 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -42.566 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: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -523.309608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.309608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.309608 (E_RNA) where: Base-Base interactions energy: -331.452 where: short stacking energy: -144.760 Base-Backbone interact. energy: 0.056 local terms energy: -191.913616 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -30.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -407.609562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.609562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.609562 (E_RNA) where: Base-Base interactions energy: -238.826 where: short stacking energy: -122.604 Base-Backbone interact. energy: -0.062 local terms energy: -168.721705 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -22.319 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: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -213.000912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.000912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.000912 (E_RNA) where: Base-Base interactions energy: -64.433 where: short stacking energy: -56.222 Base-Backbone interact. energy: -0.416 local terms energy: -148.151750 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -4.911 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: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -837.653173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.653173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.653173 (E_RNA) where: Base-Base interactions energy: -578.254 where: short stacking energy: -258.838 Base-Backbone interact. energy: -0.341 local terms energy: -259.058314 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -54.146 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -75.538 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: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -790.029710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.029710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.029710 (E_RNA) where: Base-Base interactions energy: -555.113 where: short stacking energy: -231.161 Base-Backbone interact. energy: -1.365 local terms energy: -233.551900 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -49.789 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -64.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -757.875199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.875199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.875199 (E_RNA) where: Base-Base interactions energy: -546.621 where: short stacking energy: -203.805 Base-Backbone interact. energy: -0.778 local terms energy: -210.475849 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -54.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -719.744063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.744063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.744063 (E_RNA) where: Base-Base interactions energy: -482.256 where: short stacking energy: -225.353 Base-Backbone interact. energy: 0.557 local terms energy: -238.045101 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -66.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -729.125195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.125195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.125195 (E_RNA) where: Base-Base interactions energy: -498.308 where: short stacking energy: -209.912 Base-Backbone interact. energy: -0.086 local terms energy: -230.731517 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -63.278 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: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -658.609392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.609392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.609392 (E_RNA) where: Base-Base interactions energy: -459.137 where: short stacking energy: -180.568 Base-Backbone interact. energy: -0.180 local terms energy: -199.293039 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -33.943 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: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -670.562613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.562613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.562613 (E_RNA) where: Base-Base interactions energy: -448.571 where: short stacking energy: -191.608 Base-Backbone interact. energy: -0.310 local terms energy: -221.682335 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -56.500 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: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -503.107942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.107942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.107942 (E_RNA) where: Base-Base interactions energy: -316.244 where: short stacking energy: -139.033 Base-Backbone interact. energy: -1.357 local terms energy: -185.506254 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -34.601 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: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -398.181046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.181046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.181046 (E_RNA) where: Base-Base interactions energy: -245.541 where: short stacking energy: -109.150 Base-Backbone interact. energy: -0.083 local terms energy: -152.557531 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -12.376 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: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -196.266653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.266653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.266653 (E_RNA) where: Base-Base interactions energy: -77.976 where: short stacking energy: -77.181 Base-Backbone interact. energy: -0.059 local terms energy: -118.231094 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -0.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -810.791196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.791196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.791196 (E_RNA) where: Base-Base interactions energy: -560.575 where: short stacking energy: -234.366 Base-Backbone interact. energy: -0.938 local terms energy: -249.277400 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -71.015 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: 120 Temperature: 0.950000 Total energy: -799.588388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.588388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.588388 (E_RNA) where: Base-Base interactions energy: -548.331 where: short stacking energy: -221.840 Base-Backbone interact. energy: -0.481 local terms energy: -250.776289 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -56.320 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -65.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -785.198269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.198269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.198269 (E_RNA) where: Base-Base interactions energy: -553.554 where: short stacking energy: -224.407 Base-Backbone interact. energy: -0.483 local terms energy: -231.161316 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -64.728 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: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -721.568298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.568298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.568298 (E_RNA) where: Base-Base interactions energy: -497.282 where: short stacking energy: -219.419 Base-Backbone interact. energy: -0.640 local terms energy: -223.645943 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -56.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -678.678381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.678381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.678381 (E_RNA) where: Base-Base interactions energy: -461.281 where: short stacking energy: -200.037 Base-Backbone interact. energy: -0.923 local terms energy: -216.474383 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -48.400 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: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -710.800186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.800186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.800186 (E_RNA) where: Base-Base interactions energy: -489.990 where: short stacking energy: -203.018 Base-Backbone interact. energy: -0.126 local terms energy: -220.683996 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -67.015 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: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -685.498814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.498814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.498814 (E_RNA) where: Base-Base interactions energy: -469.321 where: short stacking energy: -211.755 Base-Backbone interact. energy: -1.751 local terms energy: -214.427095 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -41.973 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -61.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -498.862500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.862500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.862500 (E_RNA) where: Base-Base interactions energy: -339.212 where: short stacking energy: -154.112 Base-Backbone interact. energy: -0.397 local terms energy: -159.253117 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -30.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -368.501690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.501690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.501690 (E_RNA) where: Base-Base interactions energy: -200.708 where: short stacking energy: -94.483 Base-Backbone interact. energy: 1.016 local terms energy: -168.809611 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -10.563 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: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -205.091179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.091179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.091179 (E_RNA) where: Base-Base interactions energy: -80.813 where: short stacking energy: -79.311 Base-Backbone interact. energy: -0.603 local terms energy: -123.676078 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: 3.259 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: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -824.692933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.692933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.692933 (E_RNA) where: Base-Base interactions energy: -564.772 where: short stacking energy: -254.604 Base-Backbone interact. energy: -1.865 local terms energy: -258.056567 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -55.751 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -79.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -782.168997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.168997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.168997 (E_RNA) where: Base-Base interactions energy: -538.615 where: short stacking energy: -220.060 Base-Backbone interact. energy: -0.529 local terms energy: -243.024725 where: bonds (distance) C4'-P energy: -51.276 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -64.277 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: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -776.361726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.361726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.361726 (E_RNA) where: Base-Base interactions energy: -545.946 where: short stacking energy: -220.138 Base-Backbone interact. energy: 2.952 local terms energy: -233.367572 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -55.727 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -60.794 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: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -717.579156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.579156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.579156 (E_RNA) where: Base-Base interactions energy: -487.921 where: short stacking energy: -218.700 Base-Backbone interact. energy: 2.370 local terms energy: -232.028259 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -58.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -711.637219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.637219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.637219 (E_RNA) where: Base-Base interactions energy: -496.816 where: short stacking energy: -199.773 Base-Backbone interact. energy: -1.825 local terms energy: -212.995593 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -47.977 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: 121 Temperature: 1.150000 Total energy: -719.416884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.416884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.416884 (E_RNA) where: Base-Base interactions energy: -497.221 where: short stacking energy: -228.130 Base-Backbone interact. energy: -0.971 local terms energy: -221.225170 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -61.244 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: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -677.242865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.242865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.242865 (E_RNA) where: Base-Base interactions energy: -481.691 where: short stacking energy: -215.178 Base-Backbone interact. energy: 0.437 local terms energy: -195.989297 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -61.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -531.780501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.780501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.780501 (E_RNA) where: Base-Base interactions energy: -346.793 where: short stacking energy: -145.119 Base-Backbone interact. energy: 0.398 local terms energy: -185.385958 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -50.882 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -35.376 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: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -377.681740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.681740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.681740 (E_RNA) where: Base-Base interactions energy: -220.320 where: short stacking energy: -129.667 Base-Backbone interact. energy: -0.832 local terms energy: -156.529769 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -26.803 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: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -200.680329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.680329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.680329 (E_RNA) where: Base-Base interactions energy: -56.445 where: short stacking energy: -41.956 Base-Backbone interact. energy: 0.655 local terms energy: -144.890348 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -23.684 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: 122 Temperature: 0.900000 Total energy: -814.609102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.609102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.609102 (E_RNA) where: Base-Base interactions energy: -585.591 where: short stacking energy: -220.609 Base-Backbone interact. energy: -0.864 local terms energy: -228.153986 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -59.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -805.773608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.773608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.773608 (E_RNA) where: Base-Base interactions energy: -562.293 where: short stacking energy: -252.368 Base-Backbone interact. energy: -2.600 local terms energy: -240.880846 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -73.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -778.060384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.060384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.060384 (E_RNA) where: Base-Base interactions energy: -515.298 where: short stacking energy: -238.662 Base-Backbone interact. energy: -0.109 local terms energy: -262.653059 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -55.485 flat angles C4'-P-C4' energy: -54.123 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -74.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -759.159755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.159755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.159755 (E_RNA) where: Base-Base interactions energy: -526.579 where: short stacking energy: -214.963 Base-Backbone interact. energy: -2.701 local terms energy: -229.878998 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -63.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -703.852361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.852361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.852361 (E_RNA) where: Base-Base interactions energy: -473.871 where: short stacking energy: -211.411 Base-Backbone interact. energy: -0.286 local terms energy: -229.695534 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -61.345 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: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -672.619819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.619819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.619819 (E_RNA) where: Base-Base interactions energy: -472.725 where: short stacking energy: -186.307 Base-Backbone interact. energy: 0.145 local terms energy: -200.039665 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -26.539 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: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -674.555624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.555624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.555624 (E_RNA) where: Base-Base interactions energy: -460.307 where: short stacking energy: -202.615 Base-Backbone interact. energy: -0.557 local terms energy: -213.691765 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -63.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -546.829340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.829340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.829340 (E_RNA) where: Base-Base interactions energy: -365.340 where: short stacking energy: -163.317 Base-Backbone interact. energy: -0.478 local terms energy: -181.011757 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -45.596 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: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -376.464800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.464800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.464800 (E_RNA) where: Base-Base interactions energy: -229.152 where: short stacking energy: -102.131 Base-Backbone interact. energy: -2.233 local terms energy: -145.079642 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -11.133 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: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -222.768892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.768892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.768892 (E_RNA) where: Base-Base interactions energy: -80.344 where: short stacking energy: -80.032 Base-Backbone interact. energy: -1.096 local terms energy: -141.328578 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -7.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -819.241300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.241300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.241300 (E_RNA) where: Base-Base interactions energy: -589.151 where: short stacking energy: -218.220 Base-Backbone interact. energy: 0.128 local terms energy: -230.218626 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -59.547 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: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -781.575051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.575051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.575051 (E_RNA) where: Base-Base interactions energy: -516.237 where: short stacking energy: -238.964 Base-Backbone interact. energy: 0.316 local terms energy: -265.653594 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -54.631 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -77.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -805.993568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.993568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.993568 (E_RNA) where: Base-Base interactions energy: -545.605 where: short stacking energy: -243.627 Base-Backbone interact. energy: -0.365 local terms energy: -260.023441 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -72.792 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: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -774.396499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.396499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.396499 (E_RNA) where: Base-Base interactions energy: -534.791 where: short stacking energy: -226.516 Base-Backbone interact. energy: 0.207 local terms energy: -239.812961 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -61.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -709.623604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.623604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.623604 (E_RNA) where: Base-Base interactions energy: -476.500 where: short stacking energy: -211.751 Base-Backbone interact. energy: -0.430 local terms energy: -232.693939 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -59.339 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: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -647.581860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.581860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.581860 (E_RNA) where: Base-Base interactions energy: -450.668 where: short stacking energy: -195.985 Base-Backbone interact. energy: -0.497 local terms energy: -196.416469 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -53.388 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: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -673.355925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.355925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.355925 (E_RNA) where: Base-Base interactions energy: -450.025 where: short stacking energy: -206.402 Base-Backbone interact. energy: -0.407 local terms energy: -222.923986 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -66.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -521.891202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.891202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.891202 (E_RNA) where: Base-Base interactions energy: -359.908 where: short stacking energy: -146.310 Base-Backbone interact. energy: -0.470 local terms energy: -161.513963 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -394.804983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.804983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.804983 (E_RNA) where: Base-Base interactions energy: -232.767 where: short stacking energy: -108.451 Base-Backbone interact. energy: -2.111 local terms energy: -159.927018 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -12.356 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: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -202.128033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.128033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.128033 (E_RNA) where: Base-Base interactions energy: -79.957 where: short stacking energy: -76.604 Base-Backbone interact. energy: -0.361 local terms energy: -121.809655 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -7.002 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: 124 Temperature: 0.900000 Total energy: -812.514673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.514673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.514673 (E_RNA) where: Base-Base interactions energy: -563.441 where: short stacking energy: -228.372 Base-Backbone interact. energy: -0.384 local terms energy: -248.689749 where: bonds (distance) C4'-P energy: -51.644 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -62.728 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: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -773.931201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.931201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.931201 (E_RNA) where: Base-Base interactions energy: -529.383 where: short stacking energy: -242.722 Base-Backbone interact. energy: -1.591 local terms energy: -242.956918 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -67.476 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: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -784.088554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.088554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.088554 (E_RNA) where: Base-Base interactions energy: -548.307 where: short stacking energy: -231.404 Base-Backbone interact. energy: -3.240 local terms energy: -232.541107 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -53.466 flat angles P-C4'-P energy: -41.341 tors. eta vs tors. theta energy: -62.815 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: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -782.459921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.459921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.459921 (E_RNA) where: Base-Base interactions energy: -533.768 where: short stacking energy: -231.665 Base-Backbone interact. energy: -1.588 local terms energy: -247.103799 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -52.094 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -70.991 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: 124 Temperature: 1.100000 Total energy: -748.385017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.385017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.385017 (E_RNA) where: Base-Base interactions energy: -504.940 where: short stacking energy: -218.831 Base-Backbone interact. energy: -0.479 local terms energy: -242.966287 where: bonds (distance) C4'-P energy: -45.792 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -39.057 tors. eta vs tors. theta energy: -66.333 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: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -658.535146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.535146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.535146 (E_RNA) where: Base-Base interactions energy: -454.364 where: short stacking energy: -182.861 Base-Backbone interact. energy: 0.249 local terms energy: -204.420899 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -30.300 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -679.668792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.668792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.668792 (E_RNA) where: Base-Base interactions energy: -467.165 where: short stacking energy: -189.896 Base-Backbone interact. energy: 1.217 local terms energy: -213.720168 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -55.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -515.129054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.129054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.129054 (E_RNA) where: Base-Base interactions energy: -320.564 where: short stacking energy: -141.395 Base-Backbone interact. energy: -0.079 local terms energy: -194.486531 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -30.173 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: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -422.496578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.496578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.496578 (E_RNA) where: Base-Base interactions energy: -255.499 where: short stacking energy: -122.947 Base-Backbone interact. energy: 0.829 local terms energy: -167.826685 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -23.088 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: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -195.610837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.610837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.610837 (E_RNA) where: Base-Base interactions energy: -61.709 where: short stacking energy: -55.290 Base-Backbone interact. energy: 1.495 local terms energy: -135.397246 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: 3.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -797.007733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.007733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.007733 (E_RNA) where: Base-Base interactions energy: -572.009 where: short stacking energy: -222.855 Base-Backbone interact. energy: -0.726 local terms energy: -224.272029 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -60.477 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: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -813.567522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.567522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.567522 (E_RNA) where: Base-Base interactions energy: -580.120 where: short stacking energy: -237.788 Base-Backbone interact. energy: -1.631 local terms energy: -231.816298 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -67.988 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: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -754.951333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.951333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.951333 (E_RNA) where: Base-Base interactions energy: -508.870 where: short stacking energy: -238.688 Base-Backbone interact. energy: -0.503 local terms energy: -245.579132 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -73.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -783.468784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.468784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.468784 (E_RNA) where: Base-Base interactions energy: -532.391 where: short stacking energy: -233.412 Base-Backbone interact. energy: -0.518 local terms energy: -250.559529 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -56.040 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -72.041 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: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -725.463455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.463455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.463455 (E_RNA) where: Base-Base interactions energy: -499.720 where: short stacking energy: -216.181 Base-Backbone interact. energy: -0.010 local terms energy: -225.733008 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -65.167 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: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -643.815399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.815399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.815399 (E_RNA) where: Base-Base interactions energy: -449.466 where: short stacking energy: -193.598 Base-Backbone interact. energy: -1.147 local terms energy: -193.202376 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -46.785 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: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -653.609414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.609414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.609414 (E_RNA) where: Base-Base interactions energy: -449.177 where: short stacking energy: -191.197 Base-Backbone interact. energy: -0.986 local terms energy: -203.446826 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -56.172 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: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -389.116574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.116574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.116574 (E_RNA) where: Base-Base interactions energy: -212.669 where: short stacking energy: -112.102 Base-Backbone interact. energy: 0.535 local terms energy: -176.982992 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -14.432 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: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -377.528113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.528113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.528113 (E_RNA) where: Base-Base interactions energy: -226.989 where: short stacking energy: -116.919 Base-Backbone interact. energy: 2.672 local terms energy: -153.211333 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -22.904 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: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -205.824908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.824908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.824908 (E_RNA) where: Base-Base interactions energy: -86.413 where: short stacking energy: -60.616 Base-Backbone interact. energy: -0.885 local terms energy: -118.527386 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: 5.358 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: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -815.492211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.492211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.492211 (E_RNA) where: Base-Base interactions energy: -568.838 where: short stacking energy: -219.511 Base-Backbone interact. energy: -0.779 local terms energy: -245.874787 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -64.515 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: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -784.788975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.788975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.788975 (E_RNA) where: Base-Base interactions energy: -561.394 where: short stacking energy: -232.454 Base-Backbone interact. energy: -0.675 local terms energy: -222.719966 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -61.826 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: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -777.822536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.822536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.822536 (E_RNA) where: Base-Base interactions energy: -529.869 where: short stacking energy: -220.960 Base-Backbone interact. energy: -0.567 local terms energy: -247.387503 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -38.629 tors. eta vs tors. theta energy: -66.785 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: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -750.643524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.643524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.643524 (E_RNA) where: Base-Base interactions energy: -493.791 where: short stacking energy: -241.225 Base-Backbone interact. energy: -0.415 local terms energy: -256.437796 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -74.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -736.711314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.711314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.711314 (E_RNA) where: Base-Base interactions energy: -515.803 where: short stacking energy: -215.762 Base-Backbone interact. energy: 1.854 local terms energy: -222.761841 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -66.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -644.956754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.956754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.956754 (E_RNA) where: Base-Base interactions energy: -443.860 where: short stacking energy: -190.257 Base-Backbone interact. energy: -0.523 local terms energy: -200.574734 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -43.324 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: 126 Temperature: 1.200000 Total energy: -667.047173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.047173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.047173 (E_RNA) where: Base-Base interactions energy: -446.701 where: short stacking energy: -188.971 Base-Backbone interact. energy: -0.407 local terms energy: -219.939815 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -53.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -404.674402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.674402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.674402 (E_RNA) where: Base-Base interactions energy: -235.232 where: short stacking energy: -117.321 Base-Backbone interact. energy: 2.128 local terms energy: -171.570933 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -23.564 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: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -370.214243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.214243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.214243 (E_RNA) where: Base-Base interactions energy: -217.134 where: short stacking energy: -100.482 Base-Backbone interact. energy: -2.003 local terms energy: -151.077484 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -15.702 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: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -196.882013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.882013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.882013 (E_RNA) where: Base-Base interactions energy: -78.126 where: short stacking energy: -52.865 Base-Backbone interact. energy: 2.159 local terms energy: -120.915438 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: 8.794 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: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -821.708052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.708052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.708052 (E_RNA) where: Base-Base interactions energy: -572.609 where: short stacking energy: -237.529 Base-Backbone interact. energy: -2.161 local terms energy: -246.938520 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -68.308 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: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -806.309593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.309593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.309593 (E_RNA) where: Base-Base interactions energy: -581.773 where: short stacking energy: -223.371 Base-Backbone interact. energy: 0.171 local terms energy: -224.707625 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -62.479 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: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -783.225981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.225981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.225981 (E_RNA) where: Base-Base interactions energy: -543.414 where: short stacking energy: -232.346 Base-Backbone interact. energy: -0.296 local terms energy: -239.516273 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -52.678 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -72.914 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: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -738.317526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.317526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.317526 (E_RNA) where: Base-Base interactions energy: -502.733 where: short stacking energy: -209.524 Base-Backbone interact. energy: -0.571 local terms energy: -235.013365 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -44.101 tors. eta vs tors. theta energy: -60.185 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: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -705.759374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.759374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.759374 (E_RNA) where: Base-Base interactions energy: -493.203 where: short stacking energy: -231.051 Base-Backbone interact. energy: -0.537 local terms energy: -212.019378 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -65.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -704.013169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.013169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.013169 (E_RNA) where: Base-Base interactions energy: -465.068 where: short stacking energy: -212.357 Base-Backbone interact. energy: -0.745 local terms energy: -238.199699 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -65.857 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: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -647.724482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.724482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.724482 (E_RNA) where: Base-Base interactions energy: -425.496 where: short stacking energy: -180.223 Base-Backbone interact. energy: -0.549 local terms energy: -221.679658 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -43.056 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: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -418.224562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.224562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.224562 (E_RNA) where: Base-Base interactions energy: -240.159 where: short stacking energy: -140.707 Base-Backbone interact. energy: -0.868 local terms energy: -177.197671 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -24.953 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: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -400.874137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.874137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.874137 (E_RNA) where: Base-Base interactions energy: -240.010 where: short stacking energy: -119.207 Base-Backbone interact. energy: 0.529 local terms energy: -161.393745 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -26.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -206.915415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.915415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.915415 (E_RNA) where: Base-Base interactions energy: -72.717 where: short stacking energy: -63.411 Base-Backbone interact. energy: 0.120 local terms energy: -134.317508 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -20.332 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: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -790.515082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.515082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.515082 (E_RNA) where: Base-Base interactions energy: -568.050 where: short stacking energy: -213.086 Base-Backbone interact. energy: -0.378 local terms energy: -222.086999 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -54.196 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: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -805.488503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.488503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.488503 (E_RNA) where: Base-Base interactions energy: -550.984 where: short stacking energy: -233.622 Base-Backbone interact. energy: 0.340 local terms energy: -254.844887 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -52.948 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -70.373 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: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -754.801578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.801578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.801578 (E_RNA) where: Base-Base interactions energy: -530.803 where: short stacking energy: -229.187 Base-Backbone interact. energy: -0.694 local terms energy: -223.304847 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -62.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -760.733900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.733900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.733900 (E_RNA) where: Base-Base interactions energy: -530.889 where: short stacking energy: -230.321 Base-Backbone interact. energy: -0.245 local terms energy: -229.599193 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -66.769 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: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -734.669136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.669136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.669136 (E_RNA) where: Base-Base interactions energy: -498.660 where: short stacking energy: -220.151 Base-Backbone interact. energy: -1.010 local terms energy: -235.000004 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -49.826 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -58.873 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: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -680.533362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.533362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.533362 (E_RNA) where: Base-Base interactions energy: -464.086 where: short stacking energy: -222.590 Base-Backbone interact. energy: -0.536 local terms energy: -215.911189 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -61.677 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: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -620.764182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.764182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.764182 (E_RNA) where: Base-Base interactions energy: -418.845 where: short stacking energy: -172.940 Base-Backbone interact. energy: -0.456 local terms energy: -201.463118 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -490.798408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.798408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.798408 (E_RNA) where: Base-Base interactions energy: -322.919 where: short stacking energy: -128.929 Base-Backbone interact. energy: -0.465 local terms energy: -167.414562 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -22.417 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: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -388.971160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.971160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.971160 (E_RNA) where: Base-Base interactions energy: -235.468 where: short stacking energy: -115.655 Base-Backbone interact. energy: 2.144 local terms energy: -155.646942 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -24.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -214.067384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.067384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.067384 (E_RNA) where: Base-Base interactions energy: -80.299 where: short stacking energy: -68.659 Base-Backbone interact. energy: 1.797 local terms energy: -135.564693 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -0.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -814.881115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.881115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.881115 (E_RNA) where: Base-Base interactions energy: -579.303 where: short stacking energy: -231.737 Base-Backbone interact. energy: -1.517 local terms energy: -234.060910 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -57.718 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: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -792.185516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.185516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.185516 (E_RNA) where: Base-Base interactions energy: -554.089 where: short stacking energy: -228.889 Base-Backbone interact. energy: -1.532 local terms energy: -236.564665 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -64.286 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: 129 Temperature: 1.000000 Total energy: -764.950308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.950308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.950308 (E_RNA) where: Base-Base interactions energy: -526.015 where: short stacking energy: -237.662 Base-Backbone interact. energy: -0.223 local terms energy: -238.711772 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -66.545 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: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -797.324295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.324295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.324295 (E_RNA) where: Base-Base interactions energy: -562.690 where: short stacking energy: -251.567 Base-Backbone interact. energy: -0.400 local terms energy: -234.234111 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -71.244 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: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -672.414457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.414457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.414457 (E_RNA) where: Base-Base interactions energy: -454.132 where: short stacking energy: -187.666 Base-Backbone interact. energy: 0.813 local terms energy: -219.095390 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -37.976 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: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -636.202203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.202203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.202203 (E_RNA) where: Base-Base interactions energy: -436.186 where: short stacking energy: -190.723 Base-Backbone interact. energy: -1.532 local terms energy: -198.483818 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -43.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -649.866937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.866937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.866937 (E_RNA) where: Base-Base interactions energy: -442.120 where: short stacking energy: -197.064 Base-Backbone interact. energy: -1.236 local terms energy: -206.510643 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -61.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -571.548365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.548365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.548365 (E_RNA) where: Base-Base interactions energy: -383.526 where: short stacking energy: -168.858 Base-Backbone interact. energy: -0.565 local terms energy: -187.457064 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -394.595785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.595785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.595785 (E_RNA) where: Base-Base interactions energy: -226.312 where: short stacking energy: -105.877 Base-Backbone interact. energy: -0.587 local terms energy: -167.696952 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -19.828 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: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -221.525987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.525987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.525987 (E_RNA) where: Base-Base interactions energy: -88.344 where: short stacking energy: -81.770 Base-Backbone interact. energy: 1.463 local terms energy: -134.645089 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -1.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -811.999253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.999253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.999253 (E_RNA) where: Base-Base interactions energy: -569.775 where: short stacking energy: -220.939 Base-Backbone interact. energy: 0.171 local terms energy: -242.395268 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -56.172 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -65.755 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: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -801.823242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.823242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.823242 (E_RNA) where: Base-Base interactions energy: -569.435 where: short stacking energy: -227.623 Base-Backbone interact. energy: -0.209 local terms energy: -232.178707 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -61.842 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: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -784.217402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.217402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.217402 (E_RNA) where: Base-Base interactions energy: -531.584 where: short stacking energy: -226.219 Base-Backbone interact. energy: -2.316 local terms energy: -250.317568 where: bonds (distance) C4'-P energy: -53.463 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -68.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -754.867472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.867472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.867472 (E_RNA) where: Base-Base interactions energy: -507.672 where: short stacking energy: -236.084 Base-Backbone interact. energy: -0.794 local terms energy: -246.401938 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -55.646 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -70.312 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: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -714.525786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.525786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.525786 (E_RNA) where: Base-Base interactions energy: -469.875 where: short stacking energy: -209.770 Base-Backbone interact. energy: -0.486 local terms energy: -244.164673 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -61.615 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: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -639.175739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.175739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.175739 (E_RNA) where: Base-Base interactions energy: -423.943 where: short stacking energy: -193.587 Base-Backbone interact. energy: 0.391 local terms energy: -215.624530 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -54.802 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: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -657.257153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.257153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.257153 (E_RNA) where: Base-Base interactions energy: -434.909 where: short stacking energy: -200.120 Base-Backbone interact. energy: -0.735 local terms energy: -221.613599 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -56.809 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: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -578.048477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.048477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.048477 (E_RNA) where: Base-Base interactions energy: -383.241 where: short stacking energy: -181.332 Base-Backbone interact. energy: -0.503 local terms energy: -194.304102 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -47.710 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: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -390.434659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.434659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.434659 (E_RNA) where: Base-Base interactions energy: -227.309 where: short stacking energy: -105.319 Base-Backbone interact. energy: -1.437 local terms energy: -161.689097 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -203.114395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.114395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.114395 (E_RNA) where: Base-Base interactions energy: -70.290 where: short stacking energy: -53.643 Base-Backbone interact. energy: 2.795 local terms energy: -135.619751 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: 7.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -811.626147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.626147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.626147 (E_RNA) where: Base-Base interactions energy: -575.784 where: short stacking energy: -238.738 Base-Backbone interact. energy: -0.973 local terms energy: -234.869236 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -60.998 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: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -809.041584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.041584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.041584 (E_RNA) where: Base-Base interactions energy: -552.811 where: short stacking energy: -257.535 Base-Backbone interact. energy: -0.094 local terms energy: -256.136672 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -39.643 tors. eta vs tors. theta energy: -72.401 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: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -774.787342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.787342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.787342 (E_RNA) where: Base-Base interactions energy: -539.564 where: short stacking energy: -229.113 Base-Backbone interact. energy: -0.418 local terms energy: -234.805338 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -52.544 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -63.028 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: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -739.582949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.582949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.582949 (E_RNA) where: Base-Base interactions energy: -498.164 where: short stacking energy: -227.313 Base-Backbone interact. energy: -0.737 local terms energy: -240.682233 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -65.184 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: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -728.963443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.963443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.963443 (E_RNA) where: Base-Base interactions energy: -508.733 where: short stacking energy: -207.339 Base-Backbone interact. energy: 1.182 local terms energy: -221.412026 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -59.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -683.947711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.947711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.947711 (E_RNA) where: Base-Base interactions energy: -452.828 where: short stacking energy: -211.917 Base-Backbone interact. energy: 0.766 local terms energy: -231.885423 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -65.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -620.957674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.957674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.957674 (E_RNA) where: Base-Base interactions energy: -414.806 where: short stacking energy: -173.696 Base-Backbone interact. energy: -1.877 local terms energy: -204.275123 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -31.597 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: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -552.691500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.691500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.691500 (E_RNA) where: Base-Base interactions energy: -363.526 where: short stacking energy: -142.475 Base-Backbone interact. energy: -1.501 local terms energy: -187.664887 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -29.362 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: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -384.563363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.563363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.563363 (E_RNA) where: Base-Base interactions energy: -223.645 where: short stacking energy: -118.044 Base-Backbone interact. energy: -0.547 local terms energy: -160.370534 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -22.382 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: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -220.939294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.939294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.939294 (E_RNA) where: Base-Base interactions energy: -84.316 where: short stacking energy: -66.564 Base-Backbone interact. energy: 0.597 local terms energy: -137.220024 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -17.308 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: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -814.899116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.899116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.899116 (E_RNA) where: Base-Base interactions energy: -555.611 where: short stacking energy: -249.697 Base-Backbone interact. energy: -0.389 local terms energy: -258.899105 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -49.087 flat angles P-C4'-P energy: -38.601 tors. eta vs tors. theta energy: -73.559 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: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -793.101917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.101917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.101917 (E_RNA) where: Base-Base interactions energy: -563.406 where: short stacking energy: -215.108 Base-Backbone interact. energy: -2.255 local terms energy: -227.441293 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -58.508 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: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -783.254120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.254120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.254120 (E_RNA) where: Base-Base interactions energy: -555.197 where: short stacking energy: -219.810 Base-Backbone interact. energy: -0.271 local terms energy: -227.785457 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -63.219 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: 132 Temperature: 1.050000 Total energy: -723.409023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.409023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.409023 (E_RNA) where: Base-Base interactions energy: -490.800 where: short stacking energy: -219.736 Base-Backbone interact. energy: -0.415 local terms energy: -232.193918 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -62.172 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: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -716.567143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.567143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.567143 (E_RNA) where: Base-Base interactions energy: -477.845 where: short stacking energy: -215.556 Base-Backbone interact. energy: -0.246 local terms energy: -238.476917 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -55.319 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -59.313 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: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -712.399770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.399770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.399770 (E_RNA) where: Base-Base interactions energy: -494.919 where: short stacking energy: -215.940 Base-Backbone interact. energy: -0.903 local terms energy: -216.577709 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -65.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -657.723418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.723418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.723418 (E_RNA) where: Base-Base interactions energy: -435.975 where: short stacking energy: -212.593 Base-Backbone interact. energy: 4.773 local terms energy: -226.521341 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -63.895 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: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -533.582251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.582251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.582251 (E_RNA) where: Base-Base interactions energy: -344.956 where: short stacking energy: -144.524 Base-Backbone interact. energy: -1.970 local terms energy: -186.655425 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -38.612 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: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -368.613717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.613717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.613717 (E_RNA) where: Base-Base interactions energy: -220.119 where: short stacking energy: -113.672 Base-Backbone interact. energy: 2.658 local terms energy: -151.152994 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -17.169 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: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -234.253604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.253604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.253604 (E_RNA) where: Base-Base interactions energy: -92.994 where: short stacking energy: -79.605 Base-Backbone interact. energy: -1.898 local terms energy: -139.361578 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -0.574 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: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -823.186730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.186730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.186730 (E_RNA) where: Base-Base interactions energy: -563.455 where: short stacking energy: -252.987 Base-Backbone interact. energy: -0.189 local terms energy: -259.543343 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -54.900 flat angles C4'-P-C4' energy: -57.121 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -70.698 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: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -784.138556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.138556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.138556 (E_RNA) where: Base-Base interactions energy: -530.683 where: short stacking energy: -215.285 Base-Backbone interact. energy: -0.968 local terms energy: -252.487177 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -52.984 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -67.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -785.320739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.320739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.320739 (E_RNA) where: Base-Base interactions energy: -555.059 where: short stacking energy: -221.970 Base-Backbone interact. energy: -2.237 local terms energy: -228.025096 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -59.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -716.824190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.824190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.824190 (E_RNA) where: Base-Base interactions energy: -486.253 where: short stacking energy: -213.855 Base-Backbone interact. energy: -0.972 local terms energy: -229.598573 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -60.795 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: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -711.244894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.244894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.244894 (E_RNA) where: Base-Base interactions energy: -488.780 where: short stacking energy: -213.460 Base-Backbone interact. energy: -2.505 local terms energy: -219.960621 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -57.899 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: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -675.606505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.606505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.606505 (E_RNA) where: Base-Base interactions energy: -462.298 where: short stacking energy: -197.896 Base-Backbone interact. energy: -1.788 local terms energy: -211.520546 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -59.759 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: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -677.073069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.073069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.073069 (E_RNA) where: Base-Base interactions energy: -475.284 where: short stacking energy: -191.425 Base-Backbone interact. energy: 0.688 local terms energy: -202.477584 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -52.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -482.021165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.021165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.021165 (E_RNA) where: Base-Base interactions energy: -311.133 where: short stacking energy: -146.119 Base-Backbone interact. energy: 0.705 local terms energy: -171.592288 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -35.443 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: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -417.922007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.922007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.922007 (E_RNA) where: Base-Base interactions energy: -244.220 where: short stacking energy: -113.235 Base-Backbone interact. energy: -3.825 local terms energy: -169.877690 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -17.791 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: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -217.698458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.698458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.698458 (E_RNA) where: Base-Base interactions energy: -82.847 where: short stacking energy: -61.696 Base-Backbone interact. energy: 1.915 local terms energy: -136.766188 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: 7.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -822.579081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.579081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.579081 (E_RNA) where: Base-Base interactions energy: -562.499 where: short stacking energy: -245.354 Base-Backbone interact. energy: -0.374 local terms energy: -259.706126 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -58.752 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -74.173 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: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -796.578890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.578890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.578890 (E_RNA) where: Base-Base interactions energy: -552.272 where: short stacking energy: -225.141 Base-Backbone interact. energy: -0.402 local terms energy: -243.905244 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -61.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -784.604341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.604341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.604341 (E_RNA) where: Base-Base interactions energy: -548.281 where: short stacking energy: -209.157 Base-Backbone interact. energy: -0.855 local terms energy: -235.468475 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -54.004 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: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -739.050986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.050986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.050986 (E_RNA) where: Base-Base interactions energy: -499.091 where: short stacking energy: -222.131 Base-Backbone interact. energy: -1.018 local terms energy: -238.942001 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -52.108 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -63.211 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: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -706.848101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.848101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.848101 (E_RNA) where: Base-Base interactions energy: -495.008 where: short stacking energy: -222.615 Base-Backbone interact. energy: -0.538 local terms energy: -211.302239 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -61.815 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: 134 Temperature: 1.150000 Total energy: -661.746891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.746891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.746891 (E_RNA) where: Base-Base interactions energy: -456.810 where: short stacking energy: -200.432 Base-Backbone interact. energy: -1.162 local terms energy: -203.775615 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -676.006273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.006273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.006273 (E_RNA) where: Base-Base interactions energy: -463.114 where: short stacking energy: -204.951 Base-Backbone interact. energy: -1.240 local terms energy: -211.652099 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -503.908105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.908105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.908105 (E_RNA) where: Base-Base interactions energy: -335.217 where: short stacking energy: -153.054 Base-Backbone interact. energy: -1.557 local terms energy: -167.134427 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -32.810 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: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -385.447698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.447698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.447698 (E_RNA) where: Base-Base interactions energy: -229.925 where: short stacking energy: -116.692 Base-Backbone interact. energy: 0.562 local terms energy: -156.085022 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -16.143 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: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -202.998632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.998632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.998632 (E_RNA) where: Base-Base interactions energy: -73.720 where: short stacking energy: -71.945 Base-Backbone interact. energy: -1.421 local terms energy: -127.857607 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -9.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -830.945364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.945364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.945364 (E_RNA) where: Base-Base interactions energy: -587.542 where: short stacking energy: -261.285 Base-Backbone interact. energy: -0.777 local terms energy: -242.626709 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -71.185 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: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -791.844889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.844889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.844889 (E_RNA) where: Base-Base interactions energy: -567.418 where: short stacking energy: -227.936 Base-Backbone interact. energy: 0.406 local terms energy: -224.833056 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -61.503 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: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -767.245301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.245301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.245301 (E_RNA) where: Base-Base interactions energy: -531.878 where: short stacking energy: -211.463 Base-Backbone interact. energy: 0.021 local terms energy: -235.387861 where: bonds (distance) C4'-P energy: -50.198 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -52.035 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -53.469 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: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -704.515876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.515876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.515876 (E_RNA) where: Base-Base interactions energy: -462.699 where: short stacking energy: -204.809 Base-Backbone interact. energy: -0.645 local terms energy: -241.171658 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -58.662 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: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -745.154802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.154802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.154802 (E_RNA) where: Base-Base interactions energy: -501.570 where: short stacking energy: -225.869 Base-Backbone interact. energy: -0.226 local terms energy: -243.358302 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -55.031 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -67.682 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: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -713.197004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.197004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.197004 (E_RNA) where: Base-Base interactions energy: -492.167 where: short stacking energy: -216.844 Base-Backbone interact. energy: -0.515 local terms energy: -220.515003 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -64.157 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: 135 Temperature: 1.200000 Total energy: -601.600058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.600058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.600058 (E_RNA) where: Base-Base interactions energy: -409.520 where: short stacking energy: -180.950 Base-Backbone interact. energy: -0.156 local terms energy: -191.924225 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -488.245317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.245317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.245317 (E_RNA) where: Base-Base interactions energy: -311.341 where: short stacking energy: -137.017 Base-Backbone interact. energy: -0.679 local terms energy: -176.225819 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -33.447 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: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -407.361447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.361447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.361447 (E_RNA) where: Base-Base interactions energy: -239.964 where: short stacking energy: -123.472 Base-Backbone interact. energy: 1.012 local terms energy: -168.409331 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -19.942 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: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -204.020793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.020793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.020793 (E_RNA) where: Base-Base interactions energy: -73.229 where: short stacking energy: -58.786 Base-Backbone interact. energy: 3.417 local terms energy: -134.208891 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: 5.040 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: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -820.024527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.024527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.024527 (E_RNA) where: Base-Base interactions energy: -580.387 where: short stacking energy: -233.909 Base-Backbone interact. energy: -1.162 local terms energy: -238.475118 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -53.756 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -58.132 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: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -823.557845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.557845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.557845 (E_RNA) where: Base-Base interactions energy: -566.114 where: short stacking energy: -246.165 Base-Backbone interact. energy: -0.554 local terms energy: -256.890099 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -54.660 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -67.865 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: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -775.766806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.766806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.766806 (E_RNA) where: Base-Base interactions energy: -544.067 where: short stacking energy: -217.500 Base-Backbone interact. energy: -1.469 local terms energy: -230.231544 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -59.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -711.854589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.854589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.854589 (E_RNA) where: Base-Base interactions energy: -472.700 where: short stacking energy: -212.496 Base-Backbone interact. energy: -0.829 local terms energy: -238.325663 where: bonds (distance) C4'-P energy: -52.656 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -59.236 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: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -715.413831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.413831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.413831 (E_RNA) where: Base-Base interactions energy: -498.572 where: short stacking energy: -214.005 Base-Backbone interact. energy: -1.469 local terms energy: -215.373096 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -58.224 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: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -687.109532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.109532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.109532 (E_RNA) where: Base-Base interactions energy: -469.514 where: short stacking energy: -203.411 Base-Backbone interact. energy: -0.419 local terms energy: -217.177082 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -55.657 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: 136 Temperature: 1.200000 Total energy: -629.157805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.157805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.157805 (E_RNA) where: Base-Base interactions energy: -421.330 where: short stacking energy: -192.102 Base-Backbone interact. energy: -0.586 local terms energy: -207.240928 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -58.215 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: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -524.569920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.569920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.569920 (E_RNA) where: Base-Base interactions energy: -330.698 where: short stacking energy: -140.432 Base-Backbone interact. energy: -0.662 local terms energy: -193.210099 where: bonds (distance) C4'-P energy: -52.315 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -29.476 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: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -361.931037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.931037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.931037 (E_RNA) where: Base-Base interactions energy: -195.187 where: short stacking energy: -98.654 Base-Backbone interact. energy: -0.331 local terms energy: -166.413462 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -17.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -206.952941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.952941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.952941 (E_RNA) where: Base-Base interactions energy: -65.895 where: short stacking energy: -59.040 Base-Backbone interact. energy: -0.833 local terms energy: -140.224748 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: 0.039 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: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -816.370529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.370529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.370529 (E_RNA) where: Base-Base interactions energy: -565.847 where: short stacking energy: -225.714 Base-Backbone interact. energy: -0.279 local terms energy: -250.244735 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -63.593 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: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -790.526186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.526186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.526186 (E_RNA) where: Base-Base interactions energy: -561.917 where: short stacking energy: -223.603 Base-Backbone interact. energy: -1.318 local terms energy: -227.291041 where: bonds (distance) C4'-P energy: -54.360 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -59.368 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: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -792.099612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.099612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.099612 (E_RNA) where: Base-Base interactions energy: -544.866 where: short stacking energy: -242.296 Base-Backbone interact. energy: -0.707 local terms energy: -246.526569 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -70.025 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: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -754.932224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.932224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.932224 (E_RNA) where: Base-Base interactions energy: -514.465 where: short stacking energy: -227.357 Base-Backbone interact. energy: 1.114 local terms energy: -241.581300 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -65.798 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: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -697.216148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.216148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.216148 (E_RNA) where: Base-Base interactions energy: -475.807 where: short stacking energy: -214.315 Base-Backbone interact. energy: -1.507 local terms energy: -219.901967 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -62.692 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: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -659.387169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.387169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.387169 (E_RNA) where: Base-Base interactions energy: -455.843 where: short stacking energy: -205.010 Base-Backbone interact. energy: -0.642 local terms energy: -202.902158 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -55.354 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: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -610.099836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.099836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.099836 (E_RNA) where: Base-Base interactions energy: -403.728 where: short stacking energy: -180.194 Base-Backbone interact. energy: -0.387 local terms energy: -205.984423 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -509.664630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.664630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.664630 (E_RNA) where: Base-Base interactions energy: -318.808 where: short stacking energy: -158.599 Base-Backbone interact. energy: 2.774 local terms energy: -193.630876 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -32.966 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: 137 Temperature: 1.300000 Total energy: -306.384737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.384737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.384737 (E_RNA) where: Base-Base interactions energy: -171.977 where: short stacking energy: -90.025 Base-Backbone interact. energy: 2.894 local terms energy: -137.301890 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -4.646 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: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -247.381654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.381654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.381654 (E_RNA) where: Base-Base interactions energy: -112.114 where: short stacking energy: -71.757 Base-Backbone interact. energy: -0.386 local terms energy: -134.881760 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -1.325 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: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -818.764965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.764965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.764965 (E_RNA) where: Base-Base interactions energy: -581.351 where: short stacking energy: -223.314 Base-Backbone interact. energy: -1.428 local terms energy: -235.985822 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -59.662 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: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -796.447386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.447386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.447386 (E_RNA) where: Base-Base interactions energy: -555.358 where: short stacking energy: -236.440 Base-Backbone interact. energy: -0.334 local terms energy: -240.755894 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -62.212 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: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -795.964282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.964282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.964282 (E_RNA) where: Base-Base interactions energy: -544.141 where: short stacking energy: -239.698 Base-Backbone interact. energy: 0.681 local terms energy: -252.503956 where: bonds (distance) C4'-P energy: -53.635 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -74.897 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: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -747.246414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.246414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.246414 (E_RNA) where: Base-Base interactions energy: -513.105 where: short stacking energy: -221.925 Base-Backbone interact. energy: -0.498 local terms energy: -233.643061 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -56.294 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -66.294 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: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -729.600111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.600111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.600111 (E_RNA) where: Base-Base interactions energy: -486.417 where: short stacking energy: -220.450 Base-Backbone interact. energy: -0.931 local terms energy: -242.252189 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -64.668 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: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -702.597187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.597187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.597187 (E_RNA) where: Base-Base interactions energy: -471.226 where: short stacking energy: -224.723 Base-Backbone interact. energy: -0.526 local terms energy: -230.845979 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -58.809 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: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -565.785984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.785984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.785984 (E_RNA) where: Base-Base interactions energy: -383.416 where: short stacking energy: -163.682 Base-Backbone interact. energy: -1.362 local terms energy: -181.008401 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -36.549 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: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -515.537950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.537950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.537950 (E_RNA) where: Base-Base interactions energy: -337.358 where: short stacking energy: -151.654 Base-Backbone interact. energy: 0.648 local terms energy: -178.828265 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -261.924917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.924917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.924917 (E_RNA) where: Base-Base interactions energy: -130.808 where: short stacking energy: -85.717 Base-Backbone interact. energy: 0.396 local terms energy: -131.513224 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -22.260 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: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -320.307361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.307361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.307361 (E_RNA) where: Base-Base interactions energy: -182.692 where: short stacking energy: -94.622 Base-Backbone interact. energy: 0.536 local terms energy: -138.150877 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -14.821 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: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -809.567296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.567296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.567296 (E_RNA) where: Base-Base interactions energy: -569.585 where: short stacking energy: -226.614 Base-Backbone interact. energy: -1.196 local terms energy: -238.785709 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -50.987 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -61.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -828.438019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.438019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.438019 (E_RNA) where: Base-Base interactions energy: -586.192 where: short stacking energy: -220.497 Base-Backbone interact. energy: -0.797 local terms energy: -241.449544 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -58.674 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -62.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -795.739467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.739467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.739467 (E_RNA) where: Base-Base interactions energy: -541.693 where: short stacking energy: -242.859 Base-Backbone interact. energy: -1.164 local terms energy: -252.882480 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -53.736 flat angles C4'-P-C4' energy: -54.213 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -77.053 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: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -760.047989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.047989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.047989 (E_RNA) where: Base-Base interactions energy: -531.434 where: short stacking energy: -233.421 Base-Backbone interact. energy: 0.261 local terms energy: -228.874854 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -35.683 tors. eta vs tors. theta energy: -58.161 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: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -713.235288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.235288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.235288 (E_RNA) where: Base-Base interactions energy: -492.703 where: short stacking energy: -209.338 Base-Backbone interact. energy: -0.036 local terms energy: -220.495707 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -62.149 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: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -685.822926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.822926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.822926 (E_RNA) where: Base-Base interactions energy: -468.349 where: short stacking energy: -196.253 Base-Backbone interact. energy: -0.431 local terms energy: -217.042240 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -54.373 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: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -592.923831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.923831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.923831 (E_RNA) where: Base-Base interactions energy: -386.295 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.322 local terms energy: -206.307033 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -29.114 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: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -495.486402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.486402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.486402 (E_RNA) where: Base-Base interactions energy: -330.551 where: short stacking energy: -149.171 Base-Backbone interact. energy: -0.686 local terms energy: -164.249913 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -26.850 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: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -274.148246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.148246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.148246 (E_RNA) where: Base-Base interactions energy: -135.925 where: short stacking energy: -91.260 Base-Backbone interact. energy: -0.535 local terms energy: -137.688543 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -14.111 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: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -331.203050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.203050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.203050 (E_RNA) where: Base-Base interactions energy: -205.438 where: short stacking energy: -83.258 Base-Backbone interact. energy: -2.031 local terms energy: -123.733854 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: 1.656 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: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -834.338575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.338575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.338575 (E_RNA) where: Base-Base interactions energy: -587.371 where: short stacking energy: -233.780 Base-Backbone interact. energy: 1.404 local terms energy: -248.371437 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -62.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -798.619691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.619691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.619691 (E_RNA) where: Base-Base interactions energy: -558.051 where: short stacking energy: -209.637 Base-Backbone interact. energy: -0.497 local terms energy: -240.071046 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -44.376 tors. eta vs tors. theta energy: -53.820 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: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -795.825291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.825291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.825291 (E_RNA) where: Base-Base interactions energy: -554.205 where: short stacking energy: -245.431 Base-Backbone interact. energy: -0.769 local terms energy: -240.851107 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -73.531 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: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -750.174735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.174735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.174735 (E_RNA) where: Base-Base interactions energy: -515.888 where: short stacking energy: -215.297 Base-Backbone interact. energy: -1.116 local terms energy: -233.170243 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -60.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -697.447383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.447383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.447383 (E_RNA) where: Base-Base interactions energy: -482.048 where: short stacking energy: -214.275 Base-Backbone interact. energy: -0.889 local terms energy: -214.510835 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -61.974 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: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -677.469832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.469832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.469832 (E_RNA) where: Base-Base interactions energy: -462.083 where: short stacking energy: -200.481 Base-Backbone interact. energy: -0.302 local terms energy: -215.084339 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -37.278 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: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -647.886772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.886772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.886772 (E_RNA) where: Base-Base interactions energy: -425.479 where: short stacking energy: -179.241 Base-Backbone interact. energy: -0.150 local terms energy: -222.258278 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -55.059 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: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -488.612573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.612573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.612573 (E_RNA) where: Base-Base interactions energy: -328.241 where: short stacking energy: -149.503 Base-Backbone interact. energy: 1.791 local terms energy: -162.161969 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -22.833 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: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -350.055450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.055450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.055450 (E_RNA) where: Base-Base interactions energy: -187.557 where: short stacking energy: -103.749 Base-Backbone interact. energy: -0.509 local terms energy: -161.990322 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -10.767 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: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -295.391369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.391369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.391369 (E_RNA) where: Base-Base interactions energy: -152.908 where: short stacking energy: -86.090 Base-Backbone interact. energy: -1.859 local terms energy: -140.624287 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -13.455 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: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -835.823374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.823374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.823374 (E_RNA) where: Base-Base interactions energy: -590.496 where: short stacking energy: -222.842 Base-Backbone interact. energy: 2.101 local terms energy: -247.428159 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -56.216 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -64.750 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: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -816.820412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.820412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.820412 (E_RNA) where: Base-Base interactions energy: -554.297 where: short stacking energy: -249.014 Base-Backbone interact. energy: -0.385 local terms energy: -262.138363 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -52.901 flat angles P-C4'-P energy: -41.680 tors. eta vs tors. theta energy: -75.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -781.343154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.343154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.343154 (E_RNA) where: Base-Base interactions energy: -543.805 where: short stacking energy: -229.876 Base-Backbone interact. energy: -0.460 local terms energy: -237.077693 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -65.080 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: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -724.227068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.227068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.227068 (E_RNA) where: Base-Base interactions energy: -496.387 where: short stacking energy: -219.381 Base-Backbone interact. energy: -0.255 local terms energy: -227.585302 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -62.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -735.922120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.922120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.922120 (E_RNA) where: Base-Base interactions energy: -506.301 where: short stacking energy: -203.514 Base-Backbone interact. energy: -1.126 local terms energy: -228.495159 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -61.026 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: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -625.198622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.198622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.198622 (E_RNA) where: Base-Base interactions energy: -420.764 where: short stacking energy: -197.772 Base-Backbone interact. energy: -0.531 local terms energy: -203.904465 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -46.705 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: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -639.281113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.281113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.281113 (E_RNA) where: Base-Base interactions energy: -448.880 where: short stacking energy: -196.934 Base-Backbone interact. energy: -0.402 local terms energy: -189.998850 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -51.095 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: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -518.411574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.411574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.411574 (E_RNA) where: Base-Base interactions energy: -335.613 where: short stacking energy: -150.826 Base-Backbone interact. energy: -0.048 local terms energy: -182.750444 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -378.377690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.377690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.377690 (E_RNA) where: Base-Base interactions energy: -204.814 where: short stacking energy: -118.081 Base-Backbone interact. energy: -0.865 local terms energy: -172.698671 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -30.764 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: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -271.673283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.673283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.673283 (E_RNA) where: Base-Base interactions energy: -121.248 where: short stacking energy: -64.203 Base-Backbone interact. energy: -0.485 local terms energy: -149.940868 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -5.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -825.506627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.506627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.506627 (E_RNA) where: Base-Base interactions energy: -591.020 where: short stacking energy: -225.324 Base-Backbone interact. energy: -0.585 local terms energy: -233.901321 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -54.664 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -60.431 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: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -825.070792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.070792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.070792 (E_RNA) where: Base-Base interactions energy: -568.977 where: short stacking energy: -255.946 Base-Backbone interact. energy: 1.193 local terms energy: -257.286993 where: bonds (distance) C4'-P energy: -50.468 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -56.616 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -71.256 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: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -778.250624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.250624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.250624 (E_RNA) where: Base-Base interactions energy: -540.049 where: short stacking energy: -208.209 Base-Backbone interact. energy: -2.174 local terms energy: -236.027484 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -56.560 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -60.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -723.563099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.563099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.563099 (E_RNA) where: Base-Base interactions energy: -489.976 where: short stacking energy: -217.359 Base-Backbone interact. energy: -1.301 local terms energy: -232.285700 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -59.744 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: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -752.985662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.985662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.985662 (E_RNA) where: Base-Base interactions energy: -513.801 where: short stacking energy: -230.232 Base-Backbone interact. energy: -1.317 local terms energy: -237.868345 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -53.412 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -67.735 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: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -678.596201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.596201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.596201 (E_RNA) where: Base-Base interactions energy: -468.199 where: short stacking energy: -201.180 Base-Backbone interact. energy: -0.880 local terms energy: -209.517323 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -56.654 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: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -634.327003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.327003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.327003 (E_RNA) where: Base-Base interactions energy: -427.028 where: short stacking energy: -171.227 Base-Backbone interact. energy: 0.796 local terms energy: -208.094718 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -54.158 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: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -506.118233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.118233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.118233 (E_RNA) where: Base-Base interactions energy: -311.613 where: short stacking energy: -144.277 Base-Backbone interact. energy: 0.636 local terms energy: -195.141042 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -42.514 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: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -361.862494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.862494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.862494 (E_RNA) where: Base-Base interactions energy: -213.452 where: short stacking energy: -107.911 Base-Backbone interact. energy: 1.075 local terms energy: -149.485442 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -12.891 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: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -261.081828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.081828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.081828 (E_RNA) where: Base-Base interactions energy: -134.838 where: short stacking energy: -90.960 Base-Backbone interact. energy: -0.307 local terms energy: -125.936403 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -20.174 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: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -820.782030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.782030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.782030 (E_RNA) where: Base-Base interactions energy: -579.689 where: short stacking energy: -221.962 Base-Backbone interact. energy: -1.111 local terms energy: -239.982067 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -48.111 flat angles C4'-P-C4' energy: -54.466 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -61.269 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: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -808.421994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.421994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.421994 (E_RNA) where: Base-Base interactions energy: -560.046 where: short stacking energy: -238.489 Base-Backbone interact. energy: -1.188 local terms energy: -247.188063 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -52.707 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -68.533 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: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -786.775975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.775975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.775975 (E_RNA) where: Base-Base interactions energy: -552.270 where: short stacking energy: -227.527 Base-Backbone interact. energy: -1.948 local terms energy: -232.557899 where: bonds (distance) C4'-P energy: -49.943 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -61.916 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: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -757.476565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.476565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.476565 (E_RNA) where: Base-Base interactions energy: -512.441 where: short stacking energy: -214.849 Base-Backbone interact. energy: -0.642 local terms energy: -244.392738 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -40.691 tors. eta vs tors. theta energy: -61.648 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: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -694.398005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.398005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.398005 (E_RNA) where: Base-Base interactions energy: -460.098 where: short stacking energy: -207.749 Base-Backbone interact. energy: -0.863 local terms energy: -233.436858 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -53.779 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: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -667.203120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.203120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.203120 (E_RNA) where: Base-Base interactions energy: -448.699 where: short stacking energy: -185.629 Base-Backbone interact. energy: -0.310 local terms energy: -218.194035 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -53.168 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: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -631.030094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.030094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.030094 (E_RNA) where: Base-Base interactions energy: -431.638 where: short stacking energy: -195.881 Base-Backbone interact. energy: -0.315 local terms energy: -199.077578 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -54.001 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: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -500.793427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.793427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.793427 (E_RNA) where: Base-Base interactions energy: -327.282 where: short stacking energy: -153.249 Base-Backbone interact. energy: 0.396 local terms energy: -173.907183 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -33.643 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: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -396.000453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.000453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.000453 (E_RNA) where: Base-Base interactions energy: -231.830 where: short stacking energy: -117.425 Base-Backbone interact. energy: -0.442 local terms energy: -163.728544 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -25.654 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: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -204.884175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.884175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.884175 (E_RNA) where: Base-Base interactions energy: -82.975 where: short stacking energy: -61.146 Base-Backbone interact. energy: -0.783 local terms energy: -121.126146 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: 3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -841.633492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.633492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.633492 (E_RNA) where: Base-Base interactions energy: -575.768 where: short stacking energy: -257.630 Base-Backbone interact. energy: 0.637 local terms energy: -266.501878 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -80.344 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: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -801.038292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.038292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.038292 (E_RNA) where: Base-Base interactions energy: -557.952 where: short stacking energy: -212.263 Base-Backbone interact. energy: -1.090 local terms energy: -241.996402 where: bonds (distance) C4'-P energy: -47.688 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -58.830 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: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -772.717742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.717742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.717742 (E_RNA) where: Base-Base interactions energy: -544.652 where: short stacking energy: -216.006 Base-Backbone interact. energy: -0.398 local terms energy: -227.668711 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -53.828 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: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -757.795388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.795388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.795388 (E_RNA) where: Base-Base interactions energy: -525.831 where: short stacking energy: -215.499 Base-Backbone interact. energy: -1.157 local terms energy: -230.807463 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -54.757 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -59.902 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: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -701.722082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.722082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.722082 (E_RNA) where: Base-Base interactions energy: -474.506 where: short stacking energy: -221.694 Base-Backbone interact. energy: 0.238 local terms energy: -227.454267 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -61.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -672.891262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.891262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.891262 (E_RNA) where: Base-Base interactions energy: -457.929 where: short stacking energy: -199.195 Base-Backbone interact. energy: -1.297 local terms energy: -213.665220 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -55.707 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: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -615.153983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.153983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.153983 (E_RNA) where: Base-Base interactions energy: -421.879 where: short stacking energy: -192.838 Base-Backbone interact. energy: 4.324 local terms energy: -197.599745 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -50.014 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: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -496.328679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.328679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.328679 (E_RNA) where: Base-Base interactions energy: -319.956 where: short stacking energy: -140.741 Base-Backbone interact. energy: -1.098 local terms energy: -175.275210 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -367.945165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.945165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.945165 (E_RNA) where: Base-Base interactions energy: -200.043 where: short stacking energy: -92.758 Base-Backbone interact. energy: -0.799 local terms energy: -167.103558 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -12.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -209.145635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.145635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.145635 (E_RNA) where: Base-Base interactions energy: -68.365 where: short stacking energy: -60.746 Base-Backbone interact. energy: 6.301 local terms energy: -147.081940 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -53.153 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: 0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -812.479069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.479069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.479069 (E_RNA) where: Base-Base interactions energy: -562.486 where: short stacking energy: -252.140 Base-Backbone interact. energy: 1.637 local terms energy: -251.630173 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -74.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -800.228334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.228334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.228334 (E_RNA) where: Base-Base interactions energy: -556.708 where: short stacking energy: -228.969 Base-Backbone interact. energy: -1.080 local terms energy: -242.440033 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -61.486 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: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -782.301638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.301638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.301638 (E_RNA) where: Base-Base interactions energy: -546.350 where: short stacking energy: -217.677 Base-Backbone interact. energy: -0.268 local terms energy: -235.683709 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -64.910 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: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -763.214631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.214631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.214631 (E_RNA) where: Base-Base interactions energy: -535.713 where: short stacking energy: -229.546 Base-Backbone interact. energy: 0.164 local terms energy: -227.664942 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -67.312 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: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -695.097973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.097973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.097973 (E_RNA) where: Base-Base interactions energy: -474.885 where: short stacking energy: -210.985 Base-Backbone interact. energy: -1.204 local terms energy: -219.009388 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -60.046 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: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -682.707081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.707081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.707081 (E_RNA) where: Base-Base interactions energy: -472.305 where: short stacking energy: -200.430 Base-Backbone interact. energy: -0.705 local terms energy: -209.696958 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -59.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -568.095193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.095193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.095193 (E_RNA) where: Base-Base interactions energy: -355.851 where: short stacking energy: -142.579 Base-Backbone interact. energy: -0.186 local terms energy: -212.058347 where: bonds (distance) C4'-P energy: -53.022 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -39.938 tors. eta vs tors. theta energy: -39.026 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: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -512.368383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.368383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.368383 (E_RNA) where: Base-Base interactions energy: -334.714 where: short stacking energy: -139.604 Base-Backbone interact. energy: 0.729 local terms energy: -178.384077 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -27.479 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: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -382.347243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.347243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.347243 (E_RNA) where: Base-Base interactions energy: -233.179 where: short stacking energy: -121.484 Base-Backbone interact. energy: -1.552 local terms energy: -147.616050 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -17.570 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: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -223.829500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.829500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.829500 (E_RNA) where: Base-Base interactions energy: -71.741 where: short stacking energy: -65.548 Base-Backbone interact. energy: 0.291 local terms energy: -152.379378 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -5.018 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: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -823.168014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.168014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.168014 (E_RNA) where: Base-Base interactions energy: -573.564 where: short stacking energy: -229.046 Base-Backbone interact. energy: -0.676 local terms energy: -248.927083 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -60.985 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -64.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -805.149661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.149661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.149661 (E_RNA) where: Base-Base interactions energy: -557.501 where: short stacking energy: -235.648 Base-Backbone interact. energy: -0.657 local terms energy: -246.992054 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -69.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -797.556346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.556346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.556346 (E_RNA) where: Base-Base interactions energy: -561.986 where: short stacking energy: -231.643 Base-Backbone interact. energy: -0.344 local terms energy: -235.226310 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -64.030 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: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -751.103060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.103060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.103060 (E_RNA) where: Base-Base interactions energy: -510.571 where: short stacking energy: -221.111 Base-Backbone interact. energy: -0.169 local terms energy: -240.362560 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -63.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -699.409476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.409476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.409476 (E_RNA) where: Base-Base interactions energy: -478.662 where: short stacking energy: -219.015 Base-Backbone interact. energy: -1.253 local terms energy: -219.494315 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -53.628 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -54.878 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: 146 Temperature: 1.150000 Total energy: -697.737081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.737081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.737081 (E_RNA) where: Base-Base interactions energy: -473.085 where: short stacking energy: -209.575 Base-Backbone interact. energy: -1.012 local terms energy: -223.640403 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -63.733 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: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -601.008905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.008905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.008905 (E_RNA) where: Base-Base interactions energy: -394.063 where: short stacking energy: -177.063 Base-Backbone interact. energy: -1.017 local terms energy: -205.928557 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -53.712 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: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -578.594301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.594301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.594301 (E_RNA) where: Base-Base interactions energy: -373.138 where: short stacking energy: -166.407 Base-Backbone interact. energy: -1.316 local terms energy: -204.140055 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -35.273 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: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -397.288676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.288676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.288676 (E_RNA) where: Base-Base interactions energy: -240.220 where: short stacking energy: -116.659 Base-Backbone interact. energy: -0.213 local terms energy: -156.855608 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -18.496 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: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -206.268287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.268287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.268287 (E_RNA) where: Base-Base interactions energy: -75.840 where: short stacking energy: -58.499 Base-Backbone interact. energy: 2.238 local terms energy: -132.665843 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -17.489 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -816.381459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.381459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.381459 (E_RNA) where: Base-Base interactions energy: -577.414 where: short stacking energy: -228.424 Base-Backbone interact. energy: -0.934 local terms energy: -238.033269 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -59.986 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: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -806.111329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.111329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.111329 (E_RNA) where: Base-Base interactions energy: -575.187 where: short stacking energy: -231.561 Base-Backbone interact. energy: -0.026 local terms energy: -230.898097 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -64.618 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: 147 Temperature: 1.000000 Total energy: -783.139664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.139664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.139664 (E_RNA) where: Base-Base interactions energy: -531.370 where: short stacking energy: -232.417 Base-Backbone interact. energy: -0.299 local terms energy: -251.471280 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -39.486 tors. eta vs tors. theta energy: -68.578 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: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -767.808632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.808632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.808632 (E_RNA) where: Base-Base interactions energy: -522.149 where: short stacking energy: -233.454 Base-Backbone interact. energy: -1.017 local terms energy: -244.642935 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -72.543 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: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -708.306427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.306427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.306427 (E_RNA) where: Base-Base interactions energy: -490.422 where: short stacking energy: -230.340 Base-Backbone interact. energy: -0.229 local terms energy: -217.655549 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -68.679 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: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -698.540226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.540226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.540226 (E_RNA) where: Base-Base interactions energy: -490.518 where: short stacking energy: -207.928 Base-Backbone interact. energy: -0.214 local terms energy: -207.808405 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -67.750 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: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -541.655972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.655972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.655972 (E_RNA) where: Base-Base interactions energy: -349.772 where: short stacking energy: -151.876 Base-Backbone interact. energy: -1.189 local terms energy: -190.695635 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -27.153 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: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -555.893004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.893004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.893004 (E_RNA) where: Base-Base interactions energy: -367.527 where: short stacking energy: -157.723 Base-Backbone interact. energy: -0.924 local terms energy: -187.442125 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -34.233 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: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -363.867513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.867513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.867513 (E_RNA) where: Base-Base interactions energy: -208.146 where: short stacking energy: -97.878 Base-Backbone interact. energy: 1.338 local terms energy: -157.060123 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -10.097 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: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -195.559778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.559778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.559778 (E_RNA) where: Base-Base interactions energy: -52.346 where: short stacking energy: -43.676 Base-Backbone interact. energy: 0.101 local terms energy: -143.314431 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: 3.171 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: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -808.855210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.855210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.855210 (E_RNA) where: Base-Base interactions energy: -567.747 where: short stacking energy: -229.013 Base-Backbone interact. energy: 0.498 local terms energy: -241.605896 where: bonds (distance) C4'-P energy: -51.769 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -60.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -799.172194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.172194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.172194 (E_RNA) where: Base-Base interactions energy: -561.991 where: short stacking energy: -217.977 Base-Backbone interact. energy: -0.875 local terms energy: -236.307023 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -58.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -780.033424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.033424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.033424 (E_RNA) where: Base-Base interactions energy: -539.249 where: short stacking energy: -222.439 Base-Backbone interact. energy: -0.005 local terms energy: -240.779840 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -67.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -753.672137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.672137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.672137 (E_RNA) where: Base-Base interactions energy: -504.302 where: short stacking energy: -221.948 Base-Backbone interact. energy: -1.010 local terms energy: -248.360418 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -71.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -709.763435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.763435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.763435 (E_RNA) where: Base-Base interactions energy: -480.699 where: short stacking energy: -214.073 Base-Backbone interact. energy: -0.406 local terms energy: -228.657505 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -64.957 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: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -709.612840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.612840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.612840 (E_RNA) where: Base-Base interactions energy: -493.742 where: short stacking energy: -209.577 Base-Backbone interact. energy: 1.898 local terms energy: -217.768796 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -57.574 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: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -565.100062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.100062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.100062 (E_RNA) where: Base-Base interactions energy: -377.887 where: short stacking energy: -171.741 Base-Backbone interact. energy: 0.511 local terms energy: -187.723257 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -34.877 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: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -553.486894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.486894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.486894 (E_RNA) where: Base-Base interactions energy: -366.832 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.360 local terms energy: -186.294922 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -38.024 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: 148 Temperature: 1.300000 Total energy: -406.241567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.241567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.241567 (E_RNA) where: Base-Base interactions energy: -241.462 where: short stacking energy: -124.110 Base-Backbone interact. energy: 3.573 local terms energy: -168.352046 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -19.197 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: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -204.598241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.598241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.598241 (E_RNA) where: Base-Base interactions energy: -69.309 where: short stacking energy: -61.194 Base-Backbone interact. energy: -0.599 local terms energy: -134.690194 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: 6.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -804.752440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.752440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.752440 (E_RNA) where: Base-Base interactions energy: -557.034 where: short stacking energy: -233.421 Base-Backbone interact. energy: 0.348 local terms energy: -248.066130 where: bonds (distance) C4'-P energy: -50.849 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -56.325 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -65.384 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: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -799.123085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.123085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.123085 (E_RNA) where: Base-Base interactions energy: -555.118 where: short stacking energy: -234.946 Base-Backbone interact. energy: -0.485 local terms energy: -243.519770 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -52.919 flat angles P-C4'-P energy: -38.359 tors. eta vs tors. theta energy: -65.942 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: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -787.884817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.884817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.884817 (E_RNA) where: Base-Base interactions energy: -548.722 where: short stacking energy: -240.578 Base-Backbone interact. energy: -0.695 local terms energy: -238.468312 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -67.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -766.933167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.933167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.933167 (E_RNA) where: Base-Base interactions energy: -530.064 where: short stacking energy: -218.811 Base-Backbone interact. energy: -1.150 local terms energy: -235.719942 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -63.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -702.625717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.625717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.625717 (E_RNA) where: Base-Base interactions energy: -461.377 where: short stacking energy: -201.677 Base-Backbone interact. energy: -0.852 local terms energy: -240.397284 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -41.809 tors. eta vs tors. theta energy: -61.413 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: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -703.216630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.216630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.216630 (E_RNA) where: Base-Base interactions energy: -488.564 where: short stacking energy: -205.433 Base-Backbone interact. energy: -0.832 local terms energy: -213.820105 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -58.415 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: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -597.450030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.450030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.450030 (E_RNA) where: Base-Base interactions energy: -404.741 where: short stacking energy: -187.964 Base-Backbone interact. energy: -0.351 local terms energy: -192.358647 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -48.408 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: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -570.592545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.592545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.592545 (E_RNA) where: Base-Base interactions energy: -374.658 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.483 local terms energy: -195.451100 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -33.011 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: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -393.998013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.998013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.998013 (E_RNA) where: Base-Base interactions energy: -228.031 where: short stacking energy: -103.648 Base-Backbone interact. energy: -2.087 local terms energy: -163.880269 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -26.127 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: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -265.063148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.063148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.063148 (E_RNA) where: Base-Base interactions energy: -123.081 where: short stacking energy: -77.783 Base-Backbone interact. energy: -1.441 local terms energy: -140.541191 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: 0.001 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: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -808.032217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.032217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.032217 (E_RNA) where: Base-Base interactions energy: -553.797 where: short stacking energy: -235.995 Base-Backbone interact. energy: 0.084 local terms energy: -254.318745 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -69.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -791.893525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.893525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.893525 (E_RNA) where: Base-Base interactions energy: -561.834 where: short stacking energy: -233.265 Base-Backbone interact. energy: 0.000 local terms energy: -230.059714 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -64.221 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: 150 Temperature: 1.000000 Total energy: -782.174668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.174668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.174668 (E_RNA) where: Base-Base interactions energy: -555.110 where: short stacking energy: -239.909 Base-Backbone interact. energy: -0.397 local terms energy: -226.667920 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -67.192 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: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -741.613724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.613724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.613724 (E_RNA) where: Base-Base interactions energy: -523.268 where: short stacking energy: -219.512 Base-Backbone interact. energy: -0.112 local terms energy: -218.233233 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -46.847 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -61.593 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: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -709.249159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.249159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.249159 (E_RNA) where: Base-Base interactions energy: -490.114 where: short stacking energy: -216.997 Base-Backbone interact. energy: -0.080 local terms energy: -219.055192 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -60.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -678.251519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.251519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.251519 (E_RNA) where: Base-Base interactions energy: -452.747 where: short stacking energy: -202.665 Base-Backbone interact. energy: -0.730 local terms energy: -224.775178 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -57.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -587.427473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.427473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.427473 (E_RNA) where: Base-Base interactions energy: -382.284 where: short stacking energy: -177.638 Base-Backbone interact. energy: -0.138 local terms energy: -205.005489 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -51.482 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: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -585.797007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.797007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.797007 (E_RNA) where: Base-Base interactions energy: -397.400 where: short stacking energy: -169.516 Base-Backbone interact. energy: -0.620 local terms energy: -187.776944 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -52.408 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: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -357.339116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.339116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.339116 (E_RNA) where: Base-Base interactions energy: -210.031 where: short stacking energy: -104.790 Base-Backbone interact. energy: 3.205 local terms energy: -150.513366 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -3.174 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: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -263.775679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.775679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.775679 (E_RNA) where: Base-Base interactions energy: -131.333 where: short stacking energy: -66.837 Base-Backbone interact. energy: -0.894 local terms energy: -131.548917 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: 5.606 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: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -820.412858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.412858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.412858 (E_RNA) where: Base-Base interactions energy: -570.845 where: short stacking energy: -238.873 Base-Backbone interact. energy: -0.120 local terms energy: -249.447435 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -56.123 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -68.371 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: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -812.451266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.451266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.451266 (E_RNA) where: Base-Base interactions energy: -576.250 where: short stacking energy: -235.499 Base-Backbone interact. energy: -0.443 local terms energy: -235.758320 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -65.616 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: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -788.951339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.951339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.951339 (E_RNA) where: Base-Base interactions energy: -538.517 where: short stacking energy: -227.346 Base-Backbone interact. energy: -0.779 local terms energy: -249.655919 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -73.520 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: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -750.491929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.491929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.491929 (E_RNA) where: Base-Base interactions energy: -508.762 where: short stacking energy: -225.072 Base-Backbone interact. energy: -0.745 local terms energy: -240.984781 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -50.323 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -64.753 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: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -674.209810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.209810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.209810 (E_RNA) where: Base-Base interactions energy: -463.710 where: short stacking energy: -213.145 Base-Backbone interact. energy: -0.416 local terms energy: -210.084537 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -59.872 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: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -671.870097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.870097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.870097 (E_RNA) where: Base-Base interactions energy: -474.255 where: short stacking energy: -217.654 Base-Backbone interact. energy: 0.644 local terms energy: -198.258993 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -60.755 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: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -598.660551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.660551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.660551 (E_RNA) where: Base-Base interactions energy: -408.088 where: short stacking energy: -185.952 Base-Backbone interact. energy: -0.117 local terms energy: -190.456192 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -54.724 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: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -508.458086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.458086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.458086 (E_RNA) where: Base-Base interactions energy: -333.366 where: short stacking energy: -148.979 Base-Backbone interact. energy: -0.226 local terms energy: -174.865539 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -33.364 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: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -400.481495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.481495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.481495 (E_RNA) where: Base-Base interactions energy: -223.140 where: short stacking energy: -116.430 Base-Backbone interact. energy: 1.685 local terms energy: -179.026262 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -25.810 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: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -274.321101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.321101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.321101 (E_RNA) where: Base-Base interactions energy: -131.884 where: short stacking energy: -80.402 Base-Backbone interact. energy: 0.285 local terms energy: -142.722503 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -5.730 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: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -820.062921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.062921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.062921 (E_RNA) where: Base-Base interactions energy: -578.356 where: short stacking energy: -223.248 Base-Backbone interact. energy: -1.998 local terms energy: -239.709291 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -45.937 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -64.438 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: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -801.508846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.508846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.508846 (E_RNA) where: Base-Base interactions energy: -547.032 where: short stacking energy: -226.730 Base-Backbone interact. energy: -1.859 local terms energy: -252.617829 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -68.702 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: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -790.227638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.227638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.227638 (E_RNA) where: Base-Base interactions energy: -544.493 where: short stacking energy: -235.447 Base-Backbone interact. energy: 0.249 local terms energy: -245.983423 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -72.340 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: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -754.900020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.900020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.900020 (E_RNA) where: Base-Base interactions energy: -525.625 where: short stacking energy: -230.852 Base-Backbone interact. energy: -0.380 local terms energy: -228.895724 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -64.418 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: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -679.753988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.753988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.753988 (E_RNA) where: Base-Base interactions energy: -462.733 where: short stacking energy: -207.178 Base-Backbone interact. energy: 0.993 local terms energy: -218.014271 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -55.838 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: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -676.398234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.398234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.398234 (E_RNA) where: Base-Base interactions energy: -457.225 where: short stacking energy: -196.454 Base-Backbone interact. energy: -0.838 local terms energy: -218.334862 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -60.826 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: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -608.982770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.982770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.982770 (E_RNA) where: Base-Base interactions energy: -393.460 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.888 local terms energy: -214.634892 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -49.449 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: 152 Temperature: 1.250000 Total energy: -463.829770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.829770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.829770 (E_RNA) where: Base-Base interactions energy: -285.243 where: short stacking energy: -133.401 Base-Backbone interact. energy: 0.524 local terms energy: -179.110832 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -26.123 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: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -422.067020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.067020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.067020 (E_RNA) where: Base-Base interactions energy: -247.394 where: short stacking energy: -128.784 Base-Backbone interact. energy: -0.106 local terms energy: -174.567220 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -24.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -266.788735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.788735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.788735 (E_RNA) where: Base-Base interactions energy: -122.889 where: short stacking energy: -86.700 Base-Backbone interact. energy: 0.018 local terms energy: -143.917005 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -6.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -818.792912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.792912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.792912 (E_RNA) where: Base-Base interactions energy: -584.653 where: short stacking energy: -226.514 Base-Backbone interact. energy: -1.525 local terms energy: -232.615068 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -55.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -794.040917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.040917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.040917 (E_RNA) where: Base-Base interactions energy: -545.489 where: short stacking energy: -245.227 Base-Backbone interact. energy: 1.785 local terms energy: -250.336689 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -51.333 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -73.774 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: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -797.960741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.960741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.960741 (E_RNA) where: Base-Base interactions energy: -562.500 where: short stacking energy: -226.579 Base-Backbone interact. energy: -0.461 local terms energy: -235.000142 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -66.769 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: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -767.621884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.621884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.621884 (E_RNA) where: Base-Base interactions energy: -535.042 where: short stacking energy: -228.332 Base-Backbone interact. energy: -0.845 local terms energy: -231.734624 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -71.061 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: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -697.872133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.872133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.872133 (E_RNA) where: Base-Base interactions energy: -492.203 where: short stacking energy: -205.490 Base-Backbone interact. energy: -1.660 local terms energy: -204.009197 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -56.357 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: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -672.506877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.506877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.506877 (E_RNA) where: Base-Base interactions energy: -450.010 where: short stacking energy: -203.806 Base-Backbone interact. energy: -1.114 local terms energy: -221.383234 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -51.889 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: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -633.940221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.940221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.940221 (E_RNA) where: Base-Base interactions energy: -431.083 where: short stacking energy: -185.911 Base-Backbone interact. energy: -1.319 local terms energy: -201.537781 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -54.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -483.396484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.396484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.396484 (E_RNA) where: Base-Base interactions energy: -286.622 where: short stacking energy: -132.474 Base-Backbone interact. energy: -0.853 local terms energy: -195.922350 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -33.227 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: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -392.245683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.245683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.245683 (E_RNA) where: Base-Base interactions energy: -232.697 where: short stacking energy: -126.780 Base-Backbone interact. energy: -1.158 local terms energy: -158.390272 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -22.830 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: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -246.982627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.982627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.982627 (E_RNA) where: Base-Base interactions energy: -115.343 where: short stacking energy: -73.610 Base-Backbone interact. energy: -1.228 local terms energy: -130.411109 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: 2.061 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: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -836.686607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.686607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.686607 (E_RNA) where: Base-Base interactions energy: -596.357 where: short stacking energy: -228.152 Base-Backbone interact. energy: -1.068 local terms energy: -239.261943 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -54.385 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -59.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -797.184405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.184405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.184405 (E_RNA) where: Base-Base interactions energy: -546.643 where: short stacking energy: -240.681 Base-Backbone interact. energy: -0.269 local terms energy: -250.271567 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -71.490 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: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -782.776350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.776350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.776350 (E_RNA) where: Base-Base interactions energy: -539.345 where: short stacking energy: -220.176 Base-Backbone interact. energy: -0.856 local terms energy: -242.575449 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -65.401 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: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -756.353235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.353235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.353235 (E_RNA) where: Base-Base interactions energy: -523.943 where: short stacking energy: -231.216 Base-Backbone interact. energy: -0.736 local terms energy: -231.673583 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -70.120 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: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -697.949755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.949755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.949755 (E_RNA) where: Base-Base interactions energy: -473.234 where: short stacking energy: -205.503 Base-Backbone interact. energy: -0.804 local terms energy: -223.911824 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -58.188 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: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -688.689061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.689061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.689061 (E_RNA) where: Base-Base interactions energy: -455.316 where: short stacking energy: -191.985 Base-Backbone interact. energy: -2.020 local terms energy: -231.353073 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -59.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -622.727414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.727414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.727414 (E_RNA) where: Base-Base interactions energy: -429.942 where: short stacking energy: -179.090 Base-Backbone interact. energy: 0.450 local terms energy: -193.235413 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -47.979 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: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -483.948625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.948625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.948625 (E_RNA) where: Base-Base interactions energy: -311.854 where: short stacking energy: -133.399 Base-Backbone interact. energy: -0.793 local terms energy: -171.301547 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -28.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -399.924780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.924780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.924780 (E_RNA) where: Base-Base interactions energy: -246.950 where: short stacking energy: -116.884 Base-Backbone interact. energy: -0.529 local terms energy: -152.445219 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -208.249375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.249375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.249375 (E_RNA) where: Base-Base interactions energy: -69.447 where: short stacking energy: -59.894 Base-Backbone interact. energy: -0.661 local terms energy: -138.141710 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -0.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -829.115530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.115530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.115530 (E_RNA) where: Base-Base interactions energy: -593.358 where: short stacking energy: -229.383 Base-Backbone interact. energy: -0.885 local terms energy: -234.872228 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -54.874 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -59.244 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: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -794.646550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.646550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.646550 (E_RNA) where: Base-Base interactions energy: -572.349 where: short stacking energy: -231.694 Base-Backbone interact. energy: -0.856 local terms energy: -221.441745 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -58.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -800.272071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.272071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.272071 (E_RNA) where: Base-Base interactions energy: -539.504 where: short stacking energy: -239.190 Base-Backbone interact. energy: -0.609 local terms energy: -260.159139 where: bonds (distance) C4'-P energy: -56.264 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -69.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -766.968528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.968528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.968528 (E_RNA) where: Base-Base interactions energy: -517.965 where: short stacking energy: -241.192 Base-Backbone interact. energy: -0.790 local terms energy: -248.213622 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -70.436 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: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -702.893171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.893171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.893171 (E_RNA) where: Base-Base interactions energy: -484.287 where: short stacking energy: -209.477 Base-Backbone interact. energy: -0.898 local terms energy: -217.709058 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -56.249 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: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -682.376683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.376683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.376683 (E_RNA) where: Base-Base interactions energy: -477.835 where: short stacking energy: -205.278 Base-Backbone interact. energy: -0.300 local terms energy: -204.241461 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -51.849 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: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -634.094323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.094323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.094323 (E_RNA) where: Base-Base interactions energy: -441.448 where: short stacking energy: -206.096 Base-Backbone interact. energy: -0.132 local terms energy: -192.514421 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -55.055 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: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -472.564341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.564341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.564341 (E_RNA) where: Base-Base interactions energy: -312.933 where: short stacking energy: -142.313 Base-Backbone interact. energy: 0.956 local terms energy: -160.587023 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -26.154 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: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -396.728624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.728624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.728624 (E_RNA) where: Base-Base interactions energy: -237.474 where: short stacking energy: -116.246 Base-Backbone interact. energy: 3.501 local terms energy: -162.756233 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -9.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -227.592253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.592253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.592253 (E_RNA) where: Base-Base interactions energy: -80.454 where: short stacking energy: -78.196 Base-Backbone interact. energy: -0.876 local terms energy: -146.262051 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -2.721 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: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -825.558887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.558887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.558887 (E_RNA) where: Base-Base interactions energy: -577.364 where: short stacking energy: -211.673 Base-Backbone interact. energy: -0.911 local terms energy: -247.283735 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -58.107 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: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -814.752494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.752494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.752494 (E_RNA) where: Base-Base interactions energy: -579.019 where: short stacking energy: -219.109 Base-Backbone interact. energy: -0.345 local terms energy: -235.389202 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -55.491 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -60.740 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: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -779.411245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.411245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.411245 (E_RNA) where: Base-Base interactions energy: -539.063 where: short stacking energy: -236.659 Base-Backbone interact. energy: -1.019 local terms energy: -239.329260 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -51.822 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -66.746 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: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -771.125342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.125342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.125342 (E_RNA) where: Base-Base interactions energy: -541.968 where: short stacking energy: -229.379 Base-Backbone interact. energy: -1.595 local terms energy: -227.562254 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -65.469 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: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -699.309089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.309089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.309089 (E_RNA) where: Base-Base interactions energy: -463.728 where: short stacking energy: -212.326 Base-Backbone interact. energy: -0.334 local terms energy: -235.246817 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -53.244 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -65.500 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: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -691.810955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.810955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.810955 (E_RNA) where: Base-Base interactions energy: -462.202 where: short stacking energy: -198.327 Base-Backbone interact. energy: -0.811 local terms energy: -228.797446 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -58.808 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: 156 Temperature: 1.200000 Total energy: -614.090521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.090521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.090521 (E_RNA) where: Base-Base interactions energy: -408.565 where: short stacking energy: -177.708 Base-Backbone interact. energy: -0.315 local terms energy: -205.210352 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -27.716 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: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -489.626723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.626723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.626723 (E_RNA) where: Base-Base interactions energy: -296.443 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.650 local terms energy: -192.533541 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -372.875843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.875843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.875843 (E_RNA) where: Base-Base interactions energy: -235.128 where: short stacking energy: -114.204 Base-Backbone interact. energy: 2.318 local terms energy: -140.066411 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -11.982 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: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -214.852161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.852161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.852161 (E_RNA) where: Base-Base interactions energy: -81.595 where: short stacking energy: -70.131 Base-Backbone interact. energy: -0.692 local terms energy: -132.565871 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -7.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -829.695598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.695598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.695598 (E_RNA) where: Base-Base interactions energy: -588.382 where: short stacking energy: -228.270 Base-Backbone interact. energy: -0.955 local terms energy: -240.358677 where: bonds (distance) C4'-P energy: -50.643 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -51.045 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -59.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -811.106174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.106174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.106174 (E_RNA) where: Base-Base interactions energy: -575.924 where: short stacking energy: -220.182 Base-Backbone interact. energy: -1.129 local terms energy: -234.052734 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -65.309 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: 157 Temperature: 1.000000 Total energy: -785.847981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.847981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.847981 (E_RNA) where: Base-Base interactions energy: -555.028 where: short stacking energy: -238.083 Base-Backbone interact. energy: -0.667 local terms energy: -230.152699 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -68.928 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: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -775.974544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.974544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.974544 (E_RNA) where: Base-Base interactions energy: -540.118 where: short stacking energy: -232.631 Base-Backbone interact. energy: -1.094 local terms energy: -234.762586 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -65.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -688.875250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.875250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.875250 (E_RNA) where: Base-Base interactions energy: -469.784 where: short stacking energy: -207.222 Base-Backbone interact. energy: 1.159 local terms energy: -220.250400 where: bonds (distance) C4'-P energy: -47.468 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -60.769 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: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -695.781836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.781836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.781836 (E_RNA) where: Base-Base interactions energy: -464.855 where: short stacking energy: -209.974 Base-Backbone interact. energy: -0.128 local terms energy: -230.799017 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -60.201 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: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -613.137870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.137870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.137870 (E_RNA) where: Base-Base interactions energy: -411.492 where: short stacking energy: -184.692 Base-Backbone interact. energy: -0.651 local terms energy: -200.994914 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -40.081 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: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -490.765220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.765220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.765220 (E_RNA) where: Base-Base interactions energy: -297.127 where: short stacking energy: -145.294 Base-Backbone interact. energy: 0.786 local terms energy: -194.424847 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -38.454 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: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -353.358056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.358056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.358056 (E_RNA) where: Base-Base interactions energy: -203.423 where: short stacking energy: -107.755 Base-Backbone interact. energy: 0.742 local terms energy: -150.677448 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -11.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -221.851886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.851886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.851886 (E_RNA) where: Base-Base interactions energy: -89.052 where: short stacking energy: -57.930 Base-Backbone interact. energy: -1.306 local terms energy: -131.493884 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: 1.442 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: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -816.928036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.928036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.928036 (E_RNA) where: Base-Base interactions energy: -569.316 where: short stacking energy: -218.050 Base-Backbone interact. energy: -0.619 local terms energy: -246.993585 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -61.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -805.269199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.269199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.269199 (E_RNA) where: Base-Base interactions energy: -581.285 where: short stacking energy: -221.978 Base-Backbone interact. energy: 1.650 local terms energy: -225.633842 where: bonds (distance) C4'-P energy: -51.591 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -57.917 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: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -777.650318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.650318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.650318 (E_RNA) where: Base-Base interactions energy: -538.938 where: short stacking energy: -225.721 Base-Backbone interact. energy: -0.524 local terms energy: -238.188270 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -62.672 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: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -772.476053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.476053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.476053 (E_RNA) where: Base-Base interactions energy: -528.336 where: short stacking energy: -230.604 Base-Backbone interact. energy: 1.016 local terms energy: -245.155830 where: bonds (distance) C4'-P energy: -50.775 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -66.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -703.398438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.398438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.398438 (E_RNA) where: Base-Base interactions energy: -468.998 where: short stacking energy: -205.729 Base-Backbone interact. energy: 0.138 local terms energy: -234.538574 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -63.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -655.299877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.299877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.299877 (E_RNA) where: Base-Base interactions energy: -455.837 where: short stacking energy: -188.448 Base-Backbone interact. energy: -0.304 local terms energy: -199.157946 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -54.938 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: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -611.243291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.243291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.243291 (E_RNA) where: Base-Base interactions energy: -418.228 where: short stacking energy: -174.010 Base-Backbone interact. energy: -0.659 local terms energy: -192.356545 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -48.104 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -42.186 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: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -504.233559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.233559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.233559 (E_RNA) where: Base-Base interactions energy: -340.696 where: short stacking energy: -154.530 Base-Backbone interact. energy: -2.000 local terms energy: -161.537802 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -28.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -350.462366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.462366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.462366 (E_RNA) where: Base-Base interactions energy: -188.584 where: short stacking energy: -111.232 Base-Backbone interact. energy: 0.612 local terms energy: -162.490562 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -17.879 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: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -219.228225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.228225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.228225 (E_RNA) where: Base-Base interactions energy: -73.656 where: short stacking energy: -68.905 Base-Backbone interact. energy: -2.911 local terms energy: -142.661258 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -18.576 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: 159 Temperature: 0.900000 Total energy: -823.751519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.751519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.751519 (E_RNA) where: Base-Base interactions energy: -583.286 where: short stacking energy: -232.525 Base-Backbone interact. energy: -0.464 local terms energy: -240.001459 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -62.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -804.641048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.641048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.641048 (E_RNA) where: Base-Base interactions energy: -572.199 where: short stacking energy: -221.728 Base-Backbone interact. energy: -1.663 local terms energy: -230.779492 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -48.625 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -55.126 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: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -777.126982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.126982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.126982 (E_RNA) where: Base-Base interactions energy: -547.677 where: short stacking energy: -240.154 Base-Backbone interact. energy: -1.144 local terms energy: -228.305923 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -48.441 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -66.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -746.972298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.972298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.972298 (E_RNA) where: Base-Base interactions energy: -493.891 where: short stacking energy: -227.383 Base-Backbone interact. energy: -0.257 local terms energy: -252.824124 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -67.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -751.384604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.384604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.384604 (E_RNA) where: Base-Base interactions energy: -511.738 where: short stacking energy: -224.716 Base-Backbone interact. energy: -0.415 local terms energy: -239.231803 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -40.151 tors. eta vs tors. theta energy: -60.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -693.315658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.315658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.315658 (E_RNA) where: Base-Base interactions energy: -469.948 where: short stacking energy: -194.163 Base-Backbone interact. energy: -1.816 local terms energy: -221.552089 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -58.623 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: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -637.065468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.065468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.065468 (E_RNA) where: Base-Base interactions energy: -422.581 where: short stacking energy: -174.493 Base-Backbone interact. energy: -0.015 local terms energy: -214.468964 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -34.452 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: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -480.225495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.225495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.225495 (E_RNA) where: Base-Base interactions energy: -294.181 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.465 local terms energy: -185.579035 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -42.144 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: 159 Temperature: 1.300000 Total energy: -341.145812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.145812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.145812 (E_RNA) where: Base-Base interactions energy: -188.334 where: short stacking energy: -96.120 Base-Backbone interact. energy: -0.270 local terms energy: -152.541569 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -19.192 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: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -194.926208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.926208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.926208 (E_RNA) where: Base-Base interactions energy: -72.247 where: short stacking energy: -54.386 Base-Backbone interact. energy: 0.975 local terms energy: -123.653540 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -21.057 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -814.961745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.961745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.961745 (E_RNA) where: Base-Base interactions energy: -569.306 where: short stacking energy: -218.416 Base-Backbone interact. energy: -0.605 local terms energy: -245.050686 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -50.388 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -62.822 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: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -803.895800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.895800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.895800 (E_RNA) where: Base-Base interactions energy: -567.359 where: short stacking energy: -228.952 Base-Backbone interact. energy: -0.575 local terms energy: -235.961297 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -57.137 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: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -770.762827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.762827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.762827 (E_RNA) where: Base-Base interactions energy: -533.993 where: short stacking energy: -222.280 Base-Backbone interact. energy: 0.000 local terms energy: -236.770057 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -65.437 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: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -725.808311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.808311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.808311 (E_RNA) where: Base-Base interactions energy: -484.072 where: short stacking energy: -217.926 Base-Backbone interact. energy: -0.714 local terms energy: -241.022098 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -68.945 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: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -728.411727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.411727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.411727 (E_RNA) where: Base-Base interactions energy: -505.383 where: short stacking energy: -215.523 Base-Backbone interact. energy: -1.489 local terms energy: -221.539704 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -59.442 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: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -721.703527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.703527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.703527 (E_RNA) where: Base-Base interactions energy: -492.165 where: short stacking energy: -215.130 Base-Backbone interact. energy: -0.237 local terms energy: -229.301194 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -48.049 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -58.851 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: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -634.081536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.081536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.081536 (E_RNA) where: Base-Base interactions energy: -428.257 where: short stacking energy: -186.720 Base-Backbone interact. energy: -0.990 local terms energy: -204.835064 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -459.743482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.743482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.743482 (E_RNA) where: Base-Base interactions energy: -291.331 where: short stacking energy: -142.499 Base-Backbone interact. energy: 1.548 local terms energy: -169.960337 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -23.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -348.825294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.825294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.825294 (E_RNA) where: Base-Base interactions energy: -197.865 where: short stacking energy: -103.073 Base-Backbone interact. energy: 3.727 local terms energy: -154.687395 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -12.136 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: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -201.022187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.022187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.022187 (E_RNA) where: Base-Base interactions energy: -70.792 where: short stacking energy: -55.073 Base-Backbone interact. energy: 0.494 local terms energy: -130.723284 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: 3.904 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: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -824.838074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.838074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.838074 (E_RNA) where: Base-Base interactions energy: -582.330 where: short stacking energy: -225.954 Base-Backbone interact. energy: -0.405 local terms energy: -242.103342 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -61.843 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: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -808.559118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.559118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.559118 (E_RNA) where: Base-Base interactions energy: -576.811 where: short stacking energy: -220.201 Base-Backbone interact. energy: 0.281 local terms energy: -232.028866 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -61.742 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: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -780.699965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.699965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.699965 (E_RNA) where: Base-Base interactions energy: -546.318 where: short stacking energy: -237.044 Base-Backbone interact. energy: -0.262 local terms energy: -234.120337 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -68.531 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: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -729.869420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.869420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.869420 (E_RNA) where: Base-Base interactions energy: -503.777 where: short stacking energy: -224.140 Base-Backbone interact. energy: 0.230 local terms energy: -226.322153 where: bonds (distance) C4'-P energy: -53.040 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -62.602 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: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -709.693600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.693600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.693600 (E_RNA) where: Base-Base interactions energy: -485.488 where: short stacking energy: -230.213 Base-Backbone interact. energy: -1.003 local terms energy: -223.202711 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -62.276 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: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -716.838145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.838145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.838145 (E_RNA) where: Base-Base interactions energy: -499.985 where: short stacking energy: -215.910 Base-Backbone interact. energy: -1.292 local terms energy: -215.560628 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -60.675 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: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -622.562476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.562476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.562476 (E_RNA) where: Base-Base interactions energy: -418.162 where: short stacking energy: -160.282 Base-Backbone interact. energy: 0.737 local terms energy: -205.137021 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -50.260 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: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -391.784901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.784901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.784901 (E_RNA) where: Base-Base interactions energy: -240.410 where: short stacking energy: -118.267 Base-Backbone interact. energy: 0.800 local terms energy: -152.174743 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -37.912 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -4.999 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: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -429.822963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.822963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.822963 (E_RNA) where: Base-Base interactions energy: -268.345 where: short stacking energy: -130.404 Base-Backbone interact. energy: -0.378 local terms energy: -161.099703 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -20.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -209.819554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.819554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.819554 (E_RNA) where: Base-Base interactions energy: -90.057 where: short stacking energy: -68.000 Base-Backbone interact. energy: -1.746 local terms energy: -118.017015 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: 4.959 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: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -831.454051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.454051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.454051 (E_RNA) where: Base-Base interactions energy: -587.595 where: short stacking energy: -230.890 Base-Backbone interact. energy: -0.776 local terms energy: -243.082308 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -62.497 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: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -801.833333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.833333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.833333 (E_RNA) where: Base-Base interactions energy: -567.002 where: short stacking energy: -223.427 Base-Backbone interact. energy: -1.426 local terms energy: -233.405529 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -61.960 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: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -760.585341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.585341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.585341 (E_RNA) where: Base-Base interactions energy: -514.385 where: short stacking energy: -220.819 Base-Backbone interact. energy: -1.647 local terms energy: -244.553240 where: bonds (distance) C4'-P energy: -49.318 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -62.063 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: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -746.430545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.430545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.430545 (E_RNA) where: Base-Base interactions energy: -524.042 where: short stacking energy: -227.275 Base-Backbone interact. energy: -0.773 local terms energy: -221.616080 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -69.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -759.498570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.498570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.498570 (E_RNA) where: Base-Base interactions energy: -511.470 where: short stacking energy: -222.084 Base-Backbone interact. energy: 0.117 local terms energy: -248.144725 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -67.352 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: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -698.747203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.747203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.747203 (E_RNA) where: Base-Base interactions energy: -475.825 where: short stacking energy: -200.878 Base-Backbone interact. energy: -0.394 local terms energy: -222.528609 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -62.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -630.726489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.726489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.726489 (E_RNA) where: Base-Base interactions energy: -436.638 where: short stacking energy: -180.532 Base-Backbone interact. energy: -0.688 local terms energy: -193.400575 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -23.567 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: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -428.732589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.732589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.732589 (E_RNA) where: Base-Base interactions energy: -260.585 where: short stacking energy: -136.042 Base-Backbone interact. energy: -1.353 local terms energy: -166.794412 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -46.566 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -28.119 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: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -407.907782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.907782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.907782 (E_RNA) where: Base-Base interactions energy: -237.872 where: short stacking energy: -117.843 Base-Backbone interact. energy: -0.895 local terms energy: -169.140834 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -26.661 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: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -219.377263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.377263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.377263 (E_RNA) where: Base-Base interactions energy: -92.251 where: short stacking energy: -64.436 Base-Backbone interact. energy: 0.924 local terms energy: -128.049992 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -0.058 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: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -808.139425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.139425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.139425 (E_RNA) where: Base-Base interactions energy: -556.316 where: short stacking energy: -219.108 Base-Backbone interact. energy: -1.309 local terms energy: -250.513824 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -63.468 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: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -806.844368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.844368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.844368 (E_RNA) where: Base-Base interactions energy: -579.731 where: short stacking energy: -217.779 Base-Backbone interact. energy: -0.229 local terms energy: -226.884529 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -59.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -783.812604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.812604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.812604 (E_RNA) where: Base-Base interactions energy: -540.111 where: short stacking energy: -232.135 Base-Backbone interact. energy: -0.106 local terms energy: -243.594962 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -40.347 tors. eta vs tors. theta energy: -66.699 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: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -778.481187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.481187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.481187 (E_RNA) where: Base-Base interactions energy: -527.298 where: short stacking energy: -211.748 Base-Backbone interact. energy: -0.535 local terms energy: -250.648155 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -70.188 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: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -713.954601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.954601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.954601 (E_RNA) where: Base-Base interactions energy: -487.423 where: short stacking energy: -226.836 Base-Backbone interact. energy: -0.272 local terms energy: -226.259772 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -70.446 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: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -701.935570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.935570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.935570 (E_RNA) where: Base-Base interactions energy: -500.744 where: short stacking energy: -202.997 Base-Backbone interact. energy: -0.653 local terms energy: -200.538505 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -60.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -647.062022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.062022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.062022 (E_RNA) where: Base-Base interactions energy: -441.467 where: short stacking energy: -185.679 Base-Backbone interact. energy: -0.684 local terms energy: -204.911545 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -44.541 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: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -451.909499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.909499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.909499 (E_RNA) where: Base-Base interactions energy: -286.328 where: short stacking energy: -152.259 Base-Backbone interact. energy: 6.313 local terms energy: -171.894745 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -31.923 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: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -426.226662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.226662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.226662 (E_RNA) where: Base-Base interactions energy: -278.231 where: short stacking energy: -128.602 Base-Backbone interact. energy: -0.773 local terms energy: -147.222839 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -25.021 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: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -218.381963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.381963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.381963 (E_RNA) where: Base-Base interactions energy: -89.880 where: short stacking energy: -80.608 Base-Backbone interact. energy: -0.378 local terms energy: -128.123639 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: 0.803 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: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -825.004946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.004946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.004946 (E_RNA) where: Base-Base interactions energy: -581.515 where: short stacking energy: -242.180 Base-Backbone interact. energy: -1.275 local terms energy: -242.214236 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -65.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -795.890916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.890916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.890916 (E_RNA) where: Base-Base interactions energy: -569.054 where: short stacking energy: -213.160 Base-Backbone interact. energy: -1.267 local terms energy: -225.570568 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -56.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -784.740127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.740127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.740127 (E_RNA) where: Base-Base interactions energy: -546.141 where: short stacking energy: -242.590 Base-Backbone interact. energy: 0.797 local terms energy: -239.395286 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -68.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -759.145577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.145577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.145577 (E_RNA) where: Base-Base interactions energy: -528.674 where: short stacking energy: -235.872 Base-Backbone interact. energy: 1.322 local terms energy: -231.792962 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -65.024 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: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -706.875013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.875013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.875013 (E_RNA) where: Base-Base interactions energy: -492.423 where: short stacking energy: -198.209 Base-Backbone interact. energy: -0.419 local terms energy: -214.033135 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -46.262 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: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -691.496509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.496509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.496509 (E_RNA) where: Base-Base interactions energy: -467.433 where: short stacking energy: -206.584 Base-Backbone interact. energy: 0.134 local terms energy: -224.197929 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -57.661 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: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -618.289596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.289596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.289596 (E_RNA) where: Base-Base interactions energy: -432.964 where: short stacking energy: -186.014 Base-Backbone interact. energy: -1.523 local terms energy: -183.802784 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -44.560 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: 164 Temperature: 1.250000 Total energy: -450.872274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.872274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.872274 (E_RNA) where: Base-Base interactions energy: -271.983 where: short stacking energy: -131.217 Base-Backbone interact. energy: 0.282 local terms energy: -179.170962 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -32.121 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: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -415.300949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.300949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.300949 (E_RNA) where: Base-Base interactions energy: -242.285 where: short stacking energy: -115.580 Base-Backbone interact. energy: 0.604 local terms energy: -173.620269 where: bonds (distance) C4'-P energy: -54.611 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -212.501186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.501186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.501186 (E_RNA) where: Base-Base interactions energy: -73.487 where: short stacking energy: -71.617 Base-Backbone interact. energy: -1.368 local terms energy: -137.645665 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -1.878 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: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -823.721605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.721605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.721605 (E_RNA) where: Base-Base interactions energy: -583.260 where: short stacking energy: -225.301 Base-Backbone interact. energy: 0.718 local terms energy: -241.180009 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -39.463 tors. eta vs tors. theta energy: -54.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -816.953965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.953965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.953965 (E_RNA) where: Base-Base interactions energy: -587.169 where: short stacking energy: -225.126 Base-Backbone interact. energy: -1.540 local terms energy: -228.244436 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -62.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -782.110201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.110201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.110201 (E_RNA) where: Base-Base interactions energy: -541.683 where: short stacking energy: -244.253 Base-Backbone interact. energy: -0.376 local terms energy: -240.050485 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -68.160 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: 165 Temperature: 1.050000 Total energy: -756.259054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.259054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.259054 (E_RNA) where: Base-Base interactions energy: -514.459 where: short stacking energy: -229.601 Base-Backbone interact. energy: -1.001 local terms energy: -240.798988 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -54.436 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -65.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -753.398655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.398655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.398655 (E_RNA) where: Base-Base interactions energy: -525.163 where: short stacking energy: -205.917 Base-Backbone interact. energy: -3.681 local terms energy: -224.555099 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -52.118 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -71.560 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: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -680.213596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.213596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.213596 (E_RNA) where: Base-Base interactions energy: -455.419 where: short stacking energy: -201.967 Base-Backbone interact. energy: -0.173 local terms energy: -224.621995 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -58.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -621.905593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.905593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.905593 (E_RNA) where: Base-Base interactions energy: -423.472 where: short stacking energy: -184.173 Base-Backbone interact. energy: 2.404 local terms energy: -200.837346 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -56.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -418.160635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.160635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.160635 (E_RNA) where: Base-Base interactions energy: -262.210 where: short stacking energy: -120.723 Base-Backbone interact. energy: -0.277 local terms energy: -155.674394 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -17.525 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: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -374.402944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.402944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.402944 (E_RNA) where: Base-Base interactions energy: -217.633 where: short stacking energy: -106.210 Base-Backbone interact. energy: -0.718 local terms energy: -156.051732 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -22.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -204.044690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.044690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.044690 (E_RNA) where: Base-Base interactions energy: -83.629 where: short stacking energy: -61.740 Base-Backbone interact. energy: -1.426 local terms energy: -118.990193 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: 2.699 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: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -834.217600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.217600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.217600 (E_RNA) where: Base-Base interactions energy: -592.433 where: short stacking energy: -236.620 Base-Backbone interact. energy: -0.839 local terms energy: -240.946150 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -54.901 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -55.940 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: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -817.531610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.531610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.531610 (E_RNA) where: Base-Base interactions energy: -585.407 where: short stacking energy: -224.783 Base-Backbone interact. energy: -0.381 local terms energy: -231.742813 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -63.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -774.061320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.061320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.061320 (E_RNA) where: Base-Base interactions energy: -530.965 where: short stacking energy: -239.715 Base-Backbone interact. energy: -0.775 local terms energy: -242.321288 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -70.291 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: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -761.766944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.766944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.766944 (E_RNA) where: Base-Base interactions energy: -529.566 where: short stacking energy: -231.192 Base-Backbone interact. energy: 0.018 local terms energy: -232.218764 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -70.212 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: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -767.244784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.244784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.244784 (E_RNA) where: Base-Base interactions energy: -534.211 where: short stacking energy: -218.947 Base-Backbone interact. energy: 1.336 local terms energy: -234.369819 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -52.134 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -66.345 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: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -681.617690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.617690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.617690 (E_RNA) where: Base-Base interactions energy: -472.544 where: short stacking energy: -213.642 Base-Backbone interact. energy: 1.956 local terms energy: -211.029870 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -60.129 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: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -618.113489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.113489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.113489 (E_RNA) where: Base-Base interactions energy: -413.139 where: short stacking energy: -180.905 Base-Backbone interact. energy: 1.670 local terms energy: -206.643740 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -466.039467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.039467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.039467 (E_RNA) where: Base-Base interactions energy: -285.334 where: short stacking energy: -134.989 Base-Backbone interact. energy: -2.248 local terms energy: -178.457868 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -28.978 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: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -331.899630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.899630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.899630 (E_RNA) where: Base-Base interactions energy: -178.663 where: short stacking energy: -95.419 Base-Backbone interact. energy: -0.457 local terms energy: -152.780080 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -10.763 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: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -208.756603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.756603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.756603 (E_RNA) where: Base-Base interactions energy: -97.200 where: short stacking energy: -82.160 Base-Backbone interact. energy: 0.424 local terms energy: -111.980657 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -0.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -834.944736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.944736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.944736 (E_RNA) where: Base-Base interactions energy: -580.962 where: short stacking energy: -239.986 Base-Backbone interact. energy: -1.675 local terms energy: -252.307624 where: bonds (distance) C4'-P energy: -51.396 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -55.579 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -60.103 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: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -816.691000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.691000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.691000 (E_RNA) where: Base-Base interactions energy: -569.221 where: short stacking energy: -238.825 Base-Backbone interact. energy: -2.410 local terms energy: -245.059569 where: bonds (distance) C4'-P energy: -51.300 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -68.741 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: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -801.341786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.341786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.341786 (E_RNA) where: Base-Base interactions energy: -561.054 where: short stacking energy: -226.037 Base-Backbone interact. energy: 1.455 local terms energy: -241.743481 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -62.718 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: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -778.865234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.865234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.865234 (E_RNA) where: Base-Base interactions energy: -545.709 where: short stacking energy: -232.011 Base-Backbone interact. energy: -0.549 local terms energy: -232.606584 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -65.691 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: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -754.450914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.450914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.450914 (E_RNA) where: Base-Base interactions energy: -519.949 where: short stacking energy: -229.355 Base-Backbone interact. energy: -0.536 local terms energy: -233.965777 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -52.402 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -66.810 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: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -664.319359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.319359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.319359 (E_RNA) where: Base-Base interactions energy: -449.478 where: short stacking energy: -187.237 Base-Backbone interact. energy: -1.067 local terms energy: -213.773791 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -53.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -647.665650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.665650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.665650 (E_RNA) where: Base-Base interactions energy: -440.058 where: short stacking energy: -206.289 Base-Backbone interact. energy: -2.046 local terms energy: -205.561389 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -62.989 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: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -461.920624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.920624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.920624 (E_RNA) where: Base-Base interactions energy: -295.242 where: short stacking energy: -135.398 Base-Backbone interact. energy: -0.311 local terms energy: -166.367429 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -368.685780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.685780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.685780 (E_RNA) where: Base-Base interactions energy: -220.327 where: short stacking energy: -108.843 Base-Backbone interact. energy: -0.637 local terms energy: -147.721636 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -18.274 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: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -222.127372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.127372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.127372 (E_RNA) where: Base-Base interactions energy: -82.533 where: short stacking energy: -65.110 Base-Backbone interact. energy: 0.718 local terms energy: -140.312032 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -25.437 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -839.307495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.307495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.307495 (E_RNA) where: Base-Base interactions energy: -601.551 where: short stacking energy: -228.208 Base-Backbone interact. energy: -1.931 local terms energy: -235.825351 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -60.448 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: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -809.339027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.339027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.339027 (E_RNA) where: Base-Base interactions energy: -564.520 where: short stacking energy: -245.893 Base-Backbone interact. energy: -0.530 local terms energy: -244.288820 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -70.806 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: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -808.785399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.785399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.785399 (E_RNA) where: Base-Base interactions energy: -566.998 where: short stacking energy: -231.754 Base-Backbone interact. energy: -0.551 local terms energy: -241.236522 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -70.512 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: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -774.293570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.293570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.293570 (E_RNA) where: Base-Base interactions energy: -553.317 where: short stacking energy: -221.034 Base-Backbone interact. energy: 0.727 local terms energy: -221.704041 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -62.753 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: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -754.011510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.011510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.011510 (E_RNA) where: Base-Base interactions energy: -518.703 where: short stacking energy: -230.855 Base-Backbone interact. energy: -1.055 local terms energy: -234.253134 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -64.439 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: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -663.452218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.452218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.452218 (E_RNA) where: Base-Base interactions energy: -454.128 where: short stacking energy: -193.651 Base-Backbone interact. energy: -2.534 local terms energy: -206.790139 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -53.433 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: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -670.372365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.372365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.372365 (E_RNA) where: Base-Base interactions energy: -455.153 where: short stacking energy: -199.658 Base-Backbone interact. energy: -0.342 local terms energy: -214.877104 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -62.305 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: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -500.698293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.698293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.698293 (E_RNA) where: Base-Base interactions energy: -325.749 where: short stacking energy: -144.596 Base-Backbone interact. energy: -0.777 local terms energy: -174.172197 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -31.589 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: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -385.090040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.090040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.090040 (E_RNA) where: Base-Base interactions energy: -239.109 where: short stacking energy: -118.607 Base-Backbone interact. energy: 1.624 local terms energy: -147.605342 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -10.169 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: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -202.513772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.513772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.513772 (E_RNA) where: Base-Base interactions energy: -84.648 where: short stacking energy: -65.125 Base-Backbone interact. energy: -0.663 local terms energy: -117.202562 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: 2.712 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: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -835.361054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.361054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.361054 (E_RNA) where: Base-Base interactions energy: -607.328 where: short stacking energy: -232.810 Base-Backbone interact. energy: 0.416 local terms energy: -228.448769 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -53.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -837.324274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.324274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.324274 (E_RNA) where: Base-Base interactions energy: -582.505 where: short stacking energy: -236.804 Base-Backbone interact. energy: 0.020 local terms energy: -254.839069 where: bonds (distance) C4'-P energy: -49.918 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -72.055 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: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -800.507808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.507808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.507808 (E_RNA) where: Base-Base interactions energy: -549.266 where: short stacking energy: -236.150 Base-Backbone interact. energy: -0.553 local terms energy: -250.688005 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -38.549 tors. eta vs tors. theta energy: -71.250 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: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -760.352429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.352429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.352429 (E_RNA) where: Base-Base interactions energy: -521.843 where: short stacking energy: -227.275 Base-Backbone interact. energy: -1.209 local terms energy: -237.301051 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -67.632 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: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -748.405079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.405079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.405079 (E_RNA) where: Base-Base interactions energy: -531.386 where: short stacking energy: -211.302 Base-Backbone interact. energy: -0.582 local terms energy: -216.436215 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -63.991 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: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -680.955470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.955470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.955470 (E_RNA) where: Base-Base interactions energy: -470.597 where: short stacking energy: -206.266 Base-Backbone interact. energy: 0.282 local terms energy: -210.641015 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -53.181 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: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -661.808039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.808039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.808039 (E_RNA) where: Base-Base interactions energy: -444.583 where: short stacking energy: -190.211 Base-Backbone interact. energy: -0.489 local terms energy: -216.736747 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -56.414 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: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -489.372831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.372831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.372831 (E_RNA) where: Base-Base interactions energy: -315.573 where: short stacking energy: -153.593 Base-Backbone interact. energy: 1.642 local terms energy: -175.441865 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -28.223 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: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -417.016917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.016917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.016917 (E_RNA) where: Base-Base interactions energy: -240.482 where: short stacking energy: -116.853 Base-Backbone interact. energy: -0.245 local terms energy: -176.290117 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -20.715 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: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -205.058548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.058548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.058548 (E_RNA) where: Base-Base interactions energy: -63.223 where: short stacking energy: -48.614 Base-Backbone interact. energy: -0.610 local terms energy: -141.225109 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: 4.100 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: 170 Temperature: 0.900000 Total energy: -851.033378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.033378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.033378 (E_RNA) where: Base-Base interactions energy: -590.142 where: short stacking energy: -245.755 Base-Backbone interact. energy: 1.444 local terms energy: -262.335215 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -76.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -824.506769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.506769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.506769 (E_RNA) where: Base-Base interactions energy: -586.018 where: short stacking energy: -227.629 Base-Backbone interact. energy: -1.624 local terms energy: -236.865198 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -40.886 tors. eta vs tors. theta energy: -61.857 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: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -806.815038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.815038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.815038 (E_RNA) where: Base-Base interactions energy: -553.315 where: short stacking energy: -238.676 Base-Backbone interact. energy: 0.248 local terms energy: -253.748289 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -72.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -737.029306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.029306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.029306 (E_RNA) where: Base-Base interactions energy: -520.176 where: short stacking energy: -228.971 Base-Backbone interact. energy: -1.280 local terms energy: -215.573581 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -62.386 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: 170 Temperature: 1.100000 Total energy: -751.343170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.343170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.343170 (E_RNA) where: Base-Base interactions energy: -537.471 where: short stacking energy: -203.740 Base-Backbone interact. energy: -0.802 local terms energy: -213.069922 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -54.435 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: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -661.074998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.074998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.074998 (E_RNA) where: Base-Base interactions energy: -450.247 where: short stacking energy: -192.576 Base-Backbone interact. energy: 1.000 local terms energy: -211.828124 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -54.642 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: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -679.721819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.721819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.721819 (E_RNA) where: Base-Base interactions energy: -464.130 where: short stacking energy: -201.465 Base-Backbone interact. energy: -0.473 local terms energy: -215.118394 where: bonds (distance) C4'-P energy: -50.659 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -55.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -492.203448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.203448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.203448 (E_RNA) where: Base-Base interactions energy: -315.949 where: short stacking energy: -145.439 Base-Backbone interact. energy: -0.256 local terms energy: -175.998311 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -30.389 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: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -398.061332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.061332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.061332 (E_RNA) where: Base-Base interactions energy: -219.020 where: short stacking energy: -116.445 Base-Backbone interact. energy: 0.781 local terms energy: -179.822378 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -197.545771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.545771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.545771 (E_RNA) where: Base-Base interactions energy: -59.937 where: short stacking energy: -54.841 Base-Backbone interact. energy: 1.544 local terms energy: -139.153103 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: 4.986 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: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -858.338379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.338379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.338379 (E_RNA) where: Base-Base interactions energy: -591.899 where: short stacking energy: -246.890 Base-Backbone interact. energy: 0.456 local terms energy: -266.895792 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -53.246 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -75.109 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: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -830.461633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.461633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.461633 (E_RNA) where: Base-Base interactions energy: -588.673 where: short stacking energy: -233.456 Base-Backbone interact. energy: -1.539 local terms energy: -240.249888 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -61.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -797.599028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.599028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.599028 (E_RNA) where: Base-Base interactions energy: -548.348 where: short stacking energy: -236.747 Base-Backbone interact. energy: -0.019 local terms energy: -249.232417 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -71.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -753.978964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.978964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.978964 (E_RNA) where: Base-Base interactions energy: -521.294 where: short stacking energy: -205.194 Base-Backbone interact. energy: -0.646 local terms energy: -232.038523 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -50.018 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -55.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -682.605793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.605793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.605793 (E_RNA) where: Base-Base interactions energy: -457.999 where: short stacking energy: -204.865 Base-Backbone interact. energy: -1.299 local terms energy: -223.307703 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -32.466 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: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -690.382673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.382673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.382673 (E_RNA) where: Base-Base interactions energy: -468.220 where: short stacking energy: -198.483 Base-Backbone interact. energy: 0.106 local terms energy: -222.268371 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -59.291 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: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -623.582880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.582880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.582880 (E_RNA) where: Base-Base interactions energy: -414.207 where: short stacking energy: -187.562 Base-Backbone interact. energy: 0.305 local terms energy: -209.681405 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -427.631107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.631107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.631107 (E_RNA) where: Base-Base interactions energy: -248.056 where: short stacking energy: -117.576 Base-Backbone interact. energy: -0.690 local terms energy: -178.885341 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -29.109 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: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -451.529837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.529837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.529837 (E_RNA) where: Base-Base interactions energy: -280.452 where: short stacking energy: -144.591 Base-Backbone interact. energy: -2.567 local terms energy: -168.510764 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -27.020 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: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -213.671498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.671498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.671498 (E_RNA) where: Base-Base interactions energy: -90.882 where: short stacking energy: -71.281 Base-Backbone interact. energy: -2.122 local terms energy: -120.667753 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -4.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -865.575617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.575617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.575617 (E_RNA) where: Base-Base interactions energy: -604.731 where: short stacking energy: -250.661 Base-Backbone interact. energy: -0.252 local terms energy: -260.592208 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -55.824 flat angles C4'-P-C4' energy: -52.723 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -76.348 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: 172 Temperature: 0.950000 Total energy: -809.322877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.322877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.322877 (E_RNA) where: Base-Base interactions energy: -567.974 where: short stacking energy: -219.873 Base-Backbone interact. energy: -1.229 local terms energy: -240.119435 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -57.669 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: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -800.710924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.710924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.710924 (E_RNA) where: Base-Base interactions energy: -555.317 where: short stacking energy: -241.671 Base-Backbone interact. energy: -0.907 local terms energy: -244.486359 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -50.247 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -72.258 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: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -734.389878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.389878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.389878 (E_RNA) where: Base-Base interactions energy: -513.942 where: short stacking energy: -197.123 Base-Backbone interact. energy: -0.874 local terms energy: -219.574215 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -703.644139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.644139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.644139 (E_RNA) where: Base-Base interactions energy: -473.715 where: short stacking energy: -225.765 Base-Backbone interact. energy: -0.710 local terms energy: -229.218852 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -63.972 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: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -682.686533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.686533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.686533 (E_RNA) where: Base-Base interactions energy: -466.908 where: short stacking energy: -204.863 Base-Backbone interact. energy: -0.822 local terms energy: -214.957204 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -58.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -590.610570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.610570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.610570 (E_RNA) where: Base-Base interactions energy: -403.324 where: short stacking energy: -187.127 Base-Backbone interact. energy: 0.256 local terms energy: -187.542562 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -42.729 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: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -405.687016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.687016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.687016 (E_RNA) where: Base-Base interactions energy: -223.725 where: short stacking energy: -111.406 Base-Backbone interact. energy: -1.562 local terms energy: -180.400742 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -13.694 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: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -452.047275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.047275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.047275 (E_RNA) where: Base-Base interactions energy: -280.364 where: short stacking energy: -132.915 Base-Backbone interact. energy: -1.325 local terms energy: -170.358693 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -24.964 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: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -224.789683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.789683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.789683 (E_RNA) where: Base-Base interactions energy: -106.452 where: short stacking energy: -67.220 Base-Backbone interact. energy: 1.457 local terms energy: -119.795541 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: 15.255 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: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -847.614548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.614548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.614548 (E_RNA) where: Base-Base interactions energy: -603.996 where: short stacking energy: -242.663 Base-Backbone interact. energy: -0.246 local terms energy: -243.372407 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -75.219 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: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -815.579885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.579885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.579885 (E_RNA) where: Base-Base interactions energy: -560.989 where: short stacking energy: -254.198 Base-Backbone interact. energy: -0.345 local terms energy: -254.245801 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -75.035 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: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -791.294637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.294637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.294637 (E_RNA) where: Base-Base interactions energy: -558.842 where: short stacking energy: -231.723 Base-Backbone interact. energy: 0.941 local terms energy: -233.393417 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -65.372 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: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -739.167964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.167964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.167964 (E_RNA) where: Base-Base interactions energy: -511.890 where: short stacking energy: -200.209 Base-Backbone interact. energy: -0.461 local terms energy: -226.817480 where: bonds (distance) C4'-P energy: -50.891 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -53.152 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: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -713.349900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.349900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.349900 (E_RNA) where: Base-Base interactions energy: -470.431 where: short stacking energy: -217.646 Base-Backbone interact. energy: -1.072 local terms energy: -241.847254 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -39.941 tors. eta vs tors. theta energy: -62.173 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: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -681.325011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.325011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.325011 (E_RNA) where: Base-Base interactions energy: -466.972 where: short stacking energy: -202.701 Base-Backbone interact. energy: -0.725 local terms energy: -213.628328 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -60.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -607.121748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.121748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.121748 (E_RNA) where: Base-Base interactions energy: -423.000 where: short stacking energy: -165.995 Base-Backbone interact. energy: -1.006 local terms energy: -183.116638 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -35.152 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: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -454.533139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.533139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.533139 (E_RNA) where: Base-Base interactions energy: -276.897 where: short stacking energy: -158.882 Base-Backbone interact. energy: 0.735 local terms energy: -178.371489 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -400.065345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.065345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.065345 (E_RNA) where: Base-Base interactions energy: -246.627 where: short stacking energy: -106.537 Base-Backbone interact. energy: 1.219 local terms energy: -154.657519 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -15.483 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: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -262.179947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.179947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.179947 (E_RNA) where: Base-Base interactions energy: -111.278 where: short stacking energy: -77.731 Base-Backbone interact. energy: 4.497 local terms energy: -155.398768 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -4.041 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: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -848.919394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.919394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.919394 (E_RNA) where: Base-Base interactions energy: -596.162 where: short stacking energy: -247.282 Base-Backbone interact. energy: -0.638 local terms energy: -252.119394 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -70.783 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: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -816.515585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.515585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.515585 (E_RNA) where: Base-Base interactions energy: -571.347 where: short stacking energy: -249.707 Base-Backbone interact. energy: -0.245 local terms energy: -244.924098 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -37.265 tors. eta vs tors. theta energy: -77.008 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: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -797.810978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.810978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.810978 (E_RNA) where: Base-Base interactions energy: -565.008 where: short stacking energy: -219.956 Base-Backbone interact. energy: -0.278 local terms energy: -232.525069 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -64.165 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: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -746.602206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.602206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.602206 (E_RNA) where: Base-Base interactions energy: -529.885 where: short stacking energy: -198.456 Base-Backbone interact. energy: -0.179 local terms energy: -216.538366 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -55.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -704.434937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.434937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.434937 (E_RNA) where: Base-Base interactions energy: -485.634 where: short stacking energy: -219.047 Base-Backbone interact. energy: 1.693 local terms energy: -220.493767 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -65.254 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: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -696.218984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.218984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.218984 (E_RNA) where: Base-Base interactions energy: -476.324 where: short stacking energy: -213.131 Base-Backbone interact. energy: -0.881 local terms energy: -219.013571 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -60.601 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: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -635.873442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.873442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.873442 (E_RNA) where: Base-Base interactions energy: -419.712 where: short stacking energy: -173.678 Base-Backbone interact. energy: -0.743 local terms energy: -215.418315 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -38.532 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -449.702526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.702526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.702526 (E_RNA) where: Base-Base interactions energy: -286.983 where: short stacking energy: -123.480 Base-Backbone interact. energy: -0.503 local terms energy: -162.216225 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -25.374 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: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -293.084018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.084018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.084018 (E_RNA) where: Base-Base interactions energy: -139.133 where: short stacking energy: -95.172 Base-Backbone interact. energy: -1.117 local terms energy: -152.833293 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -12.860 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: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -403.397193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.397193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.397193 (E_RNA) where: Base-Base interactions energy: -253.137 where: short stacking energy: -119.748 Base-Backbone interact. energy: -0.603 local terms energy: -149.656974 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -22.216 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: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -843.408340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.408340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.408340 (E_RNA) where: Base-Base interactions energy: -596.603 where: short stacking energy: -240.668 Base-Backbone interact. energy: -0.673 local terms energy: -246.132283 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -71.843 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: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -823.779497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.779497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.779497 (E_RNA) where: Base-Base interactions energy: -584.138 where: short stacking energy: -236.625 Base-Backbone interact. energy: -0.312 local terms energy: -239.330308 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -57.210 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: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -778.099309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.099309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.099309 (E_RNA) where: Base-Base interactions energy: -544.937 where: short stacking energy: -237.971 Base-Backbone interact. energy: -1.087 local terms energy: -232.074909 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -66.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -748.896626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.896626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.896626 (E_RNA) where: Base-Base interactions energy: -512.571 where: short stacking energy: -226.089 Base-Backbone interact. energy: -0.423 local terms energy: -235.902264 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -68.783 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: 175 Temperature: 1.100000 Total energy: -697.386554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.386554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.386554 (E_RNA) where: Base-Base interactions energy: -473.266 where: short stacking energy: -176.804 Base-Backbone interact. energy: 1.523 local terms energy: -225.643044 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -37.238 tors. eta vs tors. theta energy: -48.613 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: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -684.163887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.163887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.163887 (E_RNA) where: Base-Base interactions energy: -467.181 where: short stacking energy: -212.404 Base-Backbone interact. energy: 1.141 local terms energy: -218.124427 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -59.290 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: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -637.470779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.470779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.470779 (E_RNA) where: Base-Base interactions energy: -429.645 where: short stacking energy: -184.342 Base-Backbone interact. energy: 1.346 local terms energy: -209.171527 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -449.818668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.818668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.818668 (E_RNA) where: Base-Base interactions energy: -278.185 where: short stacking energy: -127.905 Base-Backbone interact. energy: 0.721 local terms energy: -172.354221 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -304.019409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.019409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.019409 (E_RNA) where: Base-Base interactions energy: -150.674 where: short stacking energy: -93.272 Base-Backbone interact. energy: -0.670 local terms energy: -152.675019 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -4.141 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: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -389.416656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.416656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.416656 (E_RNA) where: Base-Base interactions energy: -227.396 where: short stacking energy: -97.824 Base-Backbone interact. energy: -0.819 local terms energy: -161.202144 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -840.706668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.706668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.706668 (E_RNA) where: Base-Base interactions energy: -577.675 where: short stacking energy: -242.478 Base-Backbone interact. energy: -0.755 local terms energy: -262.277475 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -56.188 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -74.626 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: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -817.609145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.609145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.609145 (E_RNA) where: Base-Base interactions energy: -577.027 where: short stacking energy: -215.413 Base-Backbone interact. energy: 0.463 local terms energy: -241.044605 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -54.460 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: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -773.807156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.807156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.807156 (E_RNA) where: Base-Base interactions energy: -541.008 where: short stacking energy: -232.877 Base-Backbone interact. energy: -0.596 local terms energy: -232.203025 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -66.968 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: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -747.229638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.229638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.229638 (E_RNA) where: Base-Base interactions energy: -516.512 where: short stacking energy: -222.773 Base-Backbone interact. energy: -0.262 local terms energy: -230.455580 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -63.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -705.251429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.251429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.251429 (E_RNA) where: Base-Base interactions energy: -489.811 where: short stacking energy: -184.574 Base-Backbone interact. energy: -2.063 local terms energy: -213.377607 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -55.307 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: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -677.920862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.920862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.920862 (E_RNA) where: Base-Base interactions energy: -466.741 where: short stacking energy: -205.122 Base-Backbone interact. energy: -0.564 local terms energy: -210.615815 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -61.703 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: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -637.524504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.524504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.524504 (E_RNA) where: Base-Base interactions energy: -439.022 where: short stacking energy: -183.204 Base-Backbone interact. energy: -0.465 local terms energy: -198.038005 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -444.581632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.581632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.581632 (E_RNA) where: Base-Base interactions energy: -289.012 where: short stacking energy: -142.145 Base-Backbone interact. energy: -1.126 local terms energy: -154.443724 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -18.039 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: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -359.989732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.989732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.989732 (E_RNA) where: Base-Base interactions energy: -207.326 where: short stacking energy: -117.979 Base-Backbone interact. energy: -0.295 local terms energy: -152.368559 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -19.791 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: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -222.916470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.916470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.916470 (E_RNA) where: Base-Base interactions energy: -91.530 where: short stacking energy: -77.280 Base-Backbone interact. energy: 4.843 local terms energy: -136.228828 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: 6.717 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: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -845.071984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.071984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.071984 (E_RNA) where: Base-Base interactions energy: -597.472 where: short stacking energy: -257.401 Base-Backbone interact. energy: 0.274 local terms energy: -247.874044 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -76.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -818.109571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.109571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.109571 (E_RNA) where: Base-Base interactions energy: -572.422 where: short stacking energy: -222.194 Base-Backbone interact. energy: -1.497 local terms energy: -244.189805 where: bonds (distance) C4'-P energy: -49.304 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -52.321 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -62.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -796.012072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.012072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.012072 (E_RNA) where: Base-Base interactions energy: -550.044 where: short stacking energy: -242.548 Base-Backbone interact. energy: -0.534 local terms energy: -245.434206 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -71.794 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: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -735.082333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.082333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.082333 (E_RNA) where: Base-Base interactions energy: -503.192 where: short stacking energy: -231.444 Base-Backbone interact. energy: -0.159 local terms energy: -231.731248 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -64.780 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: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -687.653538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.653538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.653538 (E_RNA) where: Base-Base interactions energy: -478.611 where: short stacking energy: -195.077 Base-Backbone interact. energy: 0.638 local terms energy: -209.681061 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -55.498 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: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -689.760963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.760963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.760963 (E_RNA) where: Base-Base interactions energy: -469.953 where: short stacking energy: -207.866 Base-Backbone interact. energy: -0.262 local terms energy: -219.546703 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -62.488 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: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -647.506569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.506569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.506569 (E_RNA) where: Base-Base interactions energy: -439.851 where: short stacking energy: -200.895 Base-Backbone interact. energy: -1.861 local terms energy: -205.794186 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -54.206 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: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -381.179674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.179674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.179674 (E_RNA) where: Base-Base interactions energy: -212.258 where: short stacking energy: -111.778 Base-Backbone interact. energy: -0.269 local terms energy: -168.652502 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -433.269492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.269492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.269492 (E_RNA) where: Base-Base interactions energy: -278.123 where: short stacking energy: -133.604 Base-Backbone interact. energy: -1.357 local terms energy: -153.789349 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -16.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -247.737081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.737081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.737081 (E_RNA) where: Base-Base interactions energy: -102.481 where: short stacking energy: -75.413 Base-Backbone interact. energy: 1.247 local terms energy: -146.503719 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -8.938 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: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -857.720727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.720727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.720727 (E_RNA) where: Base-Base interactions energy: -604.449 where: short stacking energy: -245.028 Base-Backbone interact. energy: 0.189 local terms energy: -253.460890 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -71.430 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: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -808.946414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.946414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.946414 (E_RNA) where: Base-Base interactions energy: -572.968 where: short stacking energy: -230.923 Base-Backbone interact. energy: -0.651 local terms energy: -235.327196 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -54.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -784.851608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.851608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.851608 (E_RNA) where: Base-Base interactions energy: -549.486 where: short stacking energy: -238.684 Base-Backbone interact. energy: -0.831 local terms energy: -234.535320 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -68.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -778.777669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.777669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.777669 (E_RNA) where: Base-Base interactions energy: -536.044 where: short stacking energy: -224.517 Base-Backbone interact. energy: -0.323 local terms energy: -242.411450 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -69.420 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: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -655.198086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.198086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.198086 (E_RNA) where: Base-Base interactions energy: -450.459 where: short stacking energy: -199.567 Base-Backbone interact. energy: 3.010 local terms energy: -207.749004 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -46.253 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: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -679.952485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.952485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.952485 (E_RNA) where: Base-Base interactions energy: -470.150 where: short stacking energy: -212.548 Base-Backbone interact. energy: -0.554 local terms energy: -209.248155 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -58.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -649.580670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.580670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.580670 (E_RNA) where: Base-Base interactions energy: -439.164 where: short stacking energy: -176.569 Base-Backbone interact. energy: -0.539 local terms energy: -209.877173 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -50.326 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: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -404.891139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.891139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.891139 (E_RNA) where: Base-Base interactions energy: -229.830 where: short stacking energy: -108.698 Base-Backbone interact. energy: 0.311 local terms energy: -175.372997 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -422.410487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.410487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.410487 (E_RNA) where: Base-Base interactions energy: -278.928 where: short stacking energy: -121.896 Base-Backbone interact. energy: -0.571 local terms energy: -142.911558 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -22.883 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: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -262.081761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.081761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.081761 (E_RNA) where: Base-Base interactions energy: -127.514 where: short stacking energy: -79.080 Base-Backbone interact. energy: -1.489 local terms energy: -133.078163 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -20.709 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: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -850.942972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.942972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.942972 (E_RNA) where: Base-Base interactions energy: -582.114 where: short stacking energy: -255.871 Base-Backbone interact. energy: 0.162 local terms energy: -268.991458 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -52.570 flat angles P-C4'-P energy: -41.679 tors. eta vs tors. theta energy: -76.842 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: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -813.777634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.777634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.777634 (E_RNA) where: Base-Base interactions energy: -584.885 where: short stacking energy: -232.678 Base-Backbone interact. energy: -1.103 local terms energy: -227.789516 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -58.392 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: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -753.021608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.021608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.021608 (E_RNA) where: Base-Base interactions energy: -509.547 where: short stacking energy: -237.427 Base-Backbone interact. energy: -1.193 local terms energy: -242.281449 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -50.738 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -62.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -769.914381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.914381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.914381 (E_RNA) where: Base-Base interactions energy: -538.607 where: short stacking energy: -244.649 Base-Backbone interact. energy: -0.323 local terms energy: -230.985158 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -70.718 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: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -604.474799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.474799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.474799 (E_RNA) where: Base-Base interactions energy: -399.943 where: short stacking energy: -169.518 Base-Backbone interact. energy: -1.421 local terms energy: -203.110489 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -53.617 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: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -680.802411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.802411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.802411 (E_RNA) where: Base-Base interactions energy: -448.651 where: short stacking energy: -213.955 Base-Backbone interact. energy: 1.099 local terms energy: -233.251091 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -62.878 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: 179 Temperature: 1.200000 Total energy: -634.757548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.757548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.757548 (E_RNA) where: Base-Base interactions energy: -429.894 where: short stacking energy: -179.726 Base-Backbone interact. energy: -1.543 local terms energy: -203.320769 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -56.032 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: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -451.709404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.709404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.709404 (E_RNA) where: Base-Base interactions energy: -291.449 where: short stacking energy: -146.210 Base-Backbone interact. energy: 1.792 local terms energy: -162.052600 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -22.422 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: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -380.190313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.190313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.190313 (E_RNA) where: Base-Base interactions energy: -211.687 where: short stacking energy: -93.692 Base-Backbone interact. energy: -0.243 local terms energy: -168.260929 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -15.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -219.798658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.798658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.798658 (E_RNA) where: Base-Base interactions energy: -82.695 where: short stacking energy: -65.988 Base-Backbone interact. energy: -0.914 local terms energy: -136.189298 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -1.355 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: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -854.797653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.797653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.797653 (E_RNA) where: Base-Base interactions energy: -585.054 where: short stacking energy: -247.783 Base-Backbone interact. energy: -1.985 local terms energy: -267.759303 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -81.435 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: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -790.065624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.065624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.065624 (E_RNA) where: Base-Base interactions energy: -549.464 where: short stacking energy: -213.231 Base-Backbone interact. energy: -0.555 local terms energy: -240.046756 where: bonds (distance) C4'-P energy: -49.889 bonds (distance) P-C4' energy: -52.381 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -54.567 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: 180 Temperature: 1.000000 Total energy: -795.294082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.294082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.294082 (E_RNA) where: Base-Base interactions energy: -560.115 where: short stacking energy: -246.738 Base-Backbone interact. energy: -0.290 local terms energy: -234.889065 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -50.852 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -67.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -758.098141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.098141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.098141 (E_RNA) where: Base-Base interactions energy: -509.503 where: short stacking energy: -236.264 Base-Backbone interact. energy: -0.726 local terms energy: -247.868629 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -56.534 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -72.410 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: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -684.033296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.033296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.033296 (E_RNA) where: Base-Base interactions energy: -448.958 where: short stacking energy: -208.142 Base-Backbone interact. energy: -1.169 local terms energy: -233.905683 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -62.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -614.108887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.108887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.108887 (E_RNA) where: Base-Base interactions energy: -421.752 where: short stacking energy: -199.092 Base-Backbone interact. energy: -0.186 local terms energy: -192.171282 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -60.119 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: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -658.134661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.134661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.134661 (E_RNA) where: Base-Base interactions energy: -435.725 where: short stacking energy: -203.577 Base-Backbone interact. energy: -0.874 local terms energy: -221.535201 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -62.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -490.737401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.737401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.737401 (E_RNA) where: Base-Base interactions energy: -292.645 where: short stacking energy: -146.496 Base-Backbone interact. energy: -1.478 local terms energy: -196.614165 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -371.004579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.004579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.004579 (E_RNA) where: Base-Base interactions energy: -211.224 where: short stacking energy: -110.830 Base-Backbone interact. energy: -1.263 local terms energy: -158.517724 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -12.809 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: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -215.981373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.981373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.981373 (E_RNA) where: Base-Base interactions energy: -94.519 where: short stacking energy: -79.145 Base-Backbone interact. energy: 1.468 local terms energy: -122.930192 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: 5.997 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: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -858.129499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.129499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.129499 (E_RNA) where: Base-Base interactions energy: -592.170 where: short stacking energy: -244.222 Base-Backbone interact. energy: -0.387 local terms energy: -265.572923 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -55.760 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -76.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -800.765270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.765270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.765270 (E_RNA) where: Base-Base interactions energy: -573.432 where: short stacking energy: -223.924 Base-Backbone interact. energy: -0.044 local terms energy: -227.289502 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -62.450 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: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -787.933767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.933767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.933767 (E_RNA) where: Base-Base interactions energy: -552.546 where: short stacking energy: -232.543 Base-Backbone interact. energy: 0.606 local terms energy: -235.993216 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -64.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -758.592555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.592555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.592555 (E_RNA) where: Base-Base interactions energy: -512.256 where: short stacking energy: -232.531 Base-Backbone interact. energy: -0.506 local terms energy: -245.830438 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -75.210 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: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -708.319772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.319772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.319772 (E_RNA) where: Base-Base interactions energy: -488.997 where: short stacking energy: -215.654 Base-Backbone interact. energy: 0.937 local terms energy: -220.259701 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -62.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -649.788127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.788127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.788127 (E_RNA) where: Base-Base interactions energy: -440.713 where: short stacking energy: -186.391 Base-Backbone interact. energy: 0.212 local terms energy: -209.287371 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -53.030 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: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -554.631818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.631818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.631818 (E_RNA) where: Base-Base interactions energy: -378.405 where: short stacking energy: -178.305 Base-Backbone interact. energy: -0.646 local terms energy: -175.581169 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -521.066754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.066754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.066754 (E_RNA) where: Base-Base interactions energy: -335.892 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.586 local terms energy: -184.588721 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -27.921 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: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -383.369921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.369921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.369921 (E_RNA) where: Base-Base interactions energy: -231.625 where: short stacking energy: -114.043 Base-Backbone interact. energy: 2.959 local terms energy: -154.704515 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -229.532565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.532565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.532565 (E_RNA) where: Base-Base interactions energy: -93.811 where: short stacking energy: -63.614 Base-Backbone interact. energy: -1.459 local terms energy: -134.262609 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -10.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -862.774441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.774441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.774441 (E_RNA) where: Base-Base interactions energy: -598.406 where: short stacking energy: -235.830 Base-Backbone interact. energy: -1.090 local terms energy: -263.278034 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -75.202 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: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -812.448223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.448223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.448223 (E_RNA) where: Base-Base interactions energy: -593.244 where: short stacking energy: -224.279 Base-Backbone interact. energy: -1.371 local terms energy: -217.833269 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -60.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -778.735811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.735811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.735811 (E_RNA) where: Base-Base interactions energy: -532.608 where: short stacking energy: -252.204 Base-Backbone interact. energy: -0.998 local terms energy: -245.129559 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -76.433 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: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -766.237275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.237275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.237275 (E_RNA) where: Base-Base interactions energy: -531.592 where: short stacking energy: -234.075 Base-Backbone interact. energy: -0.642 local terms energy: -234.003562 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -68.048 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: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -702.056811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.056811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.056811 (E_RNA) where: Base-Base interactions energy: -473.794 where: short stacking energy: -222.999 Base-Backbone interact. energy: -1.350 local terms energy: -226.912551 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -63.168 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: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -636.351824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.351824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.351824 (E_RNA) where: Base-Base interactions energy: -440.380 where: short stacking energy: -183.185 Base-Backbone interact. energy: -1.102 local terms energy: -194.870458 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -46.362 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: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -568.820607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.820607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.820607 (E_RNA) where: Base-Base interactions energy: -386.779 where: short stacking energy: -161.351 Base-Backbone interact. energy: 0.926 local terms energy: -182.968236 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -19.090 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: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -491.090869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.090869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.090869 (E_RNA) where: Base-Base interactions energy: -312.990 where: short stacking energy: -140.201 Base-Backbone interact. energy: -0.779 local terms energy: -177.322400 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -32.540 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: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -424.383605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.383605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.383605 (E_RNA) where: Base-Base interactions energy: -269.161 where: short stacking energy: -117.002 Base-Backbone interact. energy: -1.075 local terms energy: -154.147519 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -20.867 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: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -229.758945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.758945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.758945 (E_RNA) where: Base-Base interactions energy: -80.945 where: short stacking energy: -71.387 Base-Backbone interact. energy: 0.220 local terms energy: -149.034356 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -3.589 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: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -855.929979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.929979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.929979 (E_RNA) where: Base-Base interactions energy: -602.191 where: short stacking energy: -241.606 Base-Backbone interact. energy: -0.556 local terms energy: -253.183058 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -51.960 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -75.003 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: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -816.944047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.944047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.944047 (E_RNA) where: Base-Base interactions energy: -587.783 where: short stacking energy: -223.805 Base-Backbone interact. energy: 0.431 local terms energy: -229.591909 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -59.169 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: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -766.580953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.580953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.580953 (E_RNA) where: Base-Base interactions energy: -517.692 where: short stacking energy: -245.757 Base-Backbone interact. energy: 0.232 local terms energy: -249.120389 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -73.636 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: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -765.761926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.761926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.761926 (E_RNA) where: Base-Base interactions energy: -531.111 where: short stacking energy: -227.597 Base-Backbone interact. energy: -1.273 local terms energy: -233.378310 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -69.118 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: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -721.793640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.793640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.793640 (E_RNA) where: Base-Base interactions energy: -481.587 where: short stacking energy: -212.079 Base-Backbone interact. energy: -1.755 local terms energy: -238.452431 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -62.588 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: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -588.602802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.602802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.602802 (E_RNA) where: Base-Base interactions energy: -387.745 where: short stacking energy: -155.490 Base-Backbone interact. energy: -1.355 local terms energy: -199.502630 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -42.083 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: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -633.267047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.267047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.267047 (E_RNA) where: Base-Base interactions energy: -439.341 where: short stacking energy: -188.572 Base-Backbone interact. energy: 1.792 local terms energy: -195.718802 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -21.435 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -514.192322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.192322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.192322 (E_RNA) where: Base-Base interactions energy: -323.856 where: short stacking energy: -148.465 Base-Backbone interact. energy: 1.640 local terms energy: -191.976683 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -413.118622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.118622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.118622 (E_RNA) where: Base-Base interactions energy: -253.552 where: short stacking energy: -122.831 Base-Backbone interact. energy: -0.870 local terms energy: -158.696548 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -17.544 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: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -205.079017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.079017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.079017 (E_RNA) where: Base-Base interactions energy: -69.039 where: short stacking energy: -56.779 Base-Backbone interact. energy: -0.357 local terms energy: -135.682888 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -2.042 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: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -858.848916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.848916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.848916 (E_RNA) where: Base-Base interactions energy: -597.964 where: short stacking energy: -242.929 Base-Backbone interact. energy: -2.321 local terms energy: -258.564137 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -54.492 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -74.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -820.529855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.529855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.529855 (E_RNA) where: Base-Base interactions energy: -579.551 where: short stacking energy: -228.920 Base-Backbone interact. energy: -0.800 local terms energy: -240.178728 where: bonds (distance) C4'-P energy: -49.760 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -61.177 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: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -758.206142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.206142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.206142 (E_RNA) where: Base-Base interactions energy: -516.628 where: short stacking energy: -232.148 Base-Backbone interact. energy: -0.155 local terms energy: -241.423734 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -67.284 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: 184 Temperature: 1.050000 Total energy: -775.192356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.192356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.192356 (E_RNA) where: Base-Base interactions energy: -539.710 where: short stacking energy: -218.921 Base-Backbone interact. energy: -2.647 local terms energy: -232.835646 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -62.636 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: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -713.367142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.367142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.367142 (E_RNA) where: Base-Base interactions energy: -481.826 where: short stacking energy: -209.274 Base-Backbone interact. energy: 0.276 local terms energy: -231.816428 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -52.447 flat angles P-C4'-P energy: -40.524 tors. eta vs tors. theta energy: -60.941 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: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -594.149291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.149291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.149291 (E_RNA) where: Base-Base interactions energy: -390.591 where: short stacking energy: -187.218 Base-Backbone interact. energy: -0.322 local terms energy: -203.236620 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -660.156002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.156002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.156002 (E_RNA) where: Base-Base interactions energy: -460.943 where: short stacking energy: -215.967 Base-Backbone interact. energy: -1.830 local terms energy: -197.382659 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -56.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -500.448053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.448053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.448053 (E_RNA) where: Base-Base interactions energy: -327.513 where: short stacking energy: -170.367 Base-Backbone interact. energy: 1.194 local terms energy: -174.128296 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -41.472 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: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -424.032775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.032775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.032775 (E_RNA) where: Base-Base interactions energy: -267.281 where: short stacking energy: -134.529 Base-Backbone interact. energy: -0.529 local terms energy: -156.223639 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -25.644 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: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -197.735316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.735316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.735316 (E_RNA) where: Base-Base interactions energy: -60.119 where: short stacking energy: -40.990 Base-Backbone interact. energy: -0.367 local terms energy: -137.249686 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: 16.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -865.000417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.000417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.000417 (E_RNA) where: Base-Base interactions energy: -612.979 where: short stacking energy: -259.151 Base-Backbone interact. energy: 0.266 local terms energy: -252.286777 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -54.374 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -76.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -801.616874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.616874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.616874 (E_RNA) where: Base-Base interactions energy: -561.729 where: short stacking energy: -227.477 Base-Backbone interact. energy: -0.737 local terms energy: -239.151500 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -61.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -780.502538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.502538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.502538 (E_RNA) where: Base-Base interactions energy: -527.777 where: short stacking energy: -245.837 Base-Backbone interact. energy: -1.257 local terms energy: -251.467795 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -55.316 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -74.789 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: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -765.944865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.944865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.944865 (E_RNA) where: Base-Base interactions energy: -514.025 where: short stacking energy: -235.021 Base-Backbone interact. energy: 0.443 local terms energy: -252.363468 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -68.796 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: 185 Temperature: 1.100000 Total energy: -700.405279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.405279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.405279 (E_RNA) where: Base-Base interactions energy: -494.560 where: short stacking energy: -208.266 Base-Backbone interact. energy: -0.926 local terms energy: -204.920084 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -56.920 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: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -653.741482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.741482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.741482 (E_RNA) where: Base-Base interactions energy: -438.394 where: short stacking energy: -186.749 Base-Backbone interact. energy: -0.815 local terms energy: -214.532370 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -45.211 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: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -529.453335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.453335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.453335 (E_RNA) where: Base-Base interactions energy: -338.478 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.573 local terms energy: -190.401757 where: bonds (distance) C4'-P energy: -45.697 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -37.457 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: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -553.220072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.220072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.220072 (E_RNA) where: Base-Base interactions energy: -371.516 where: short stacking energy: -148.234 Base-Backbone interact. energy: -1.531 local terms energy: -180.173141 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -40.032 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -40.029 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: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -413.751918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.751918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.751918 (E_RNA) where: Base-Base interactions energy: -257.026 where: short stacking energy: -130.052 Base-Backbone interact. energy: 1.151 local terms energy: -157.877463 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -24.328 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: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -224.392957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.392957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.392957 (E_RNA) where: Base-Base interactions energy: -96.471 where: short stacking energy: -79.295 Base-Backbone interact. energy: -0.568 local terms energy: -127.353631 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -18.707 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -862.621179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.621179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.621179 (E_RNA) where: Base-Base interactions energy: -600.621 where: short stacking energy: -252.373 Base-Backbone interact. energy: -1.276 local terms energy: -260.724192 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -47.604 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -44.443 tors. eta vs tors. theta energy: -76.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -814.164270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.164270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.164270 (E_RNA) where: Base-Base interactions energy: -570.597 where: short stacking energy: -231.161 Base-Backbone interact. energy: -1.916 local terms energy: -241.650783 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -62.479 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: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -778.479621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.479621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.479621 (E_RNA) where: Base-Base interactions energy: -533.116 where: short stacking energy: -228.686 Base-Backbone interact. energy: -0.762 local terms energy: -244.601810 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -42.526 tors. eta vs tors. theta energy: -61.983 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: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -761.700143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.700143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.700143 (E_RNA) where: Base-Base interactions energy: -511.169 where: short stacking energy: -239.746 Base-Backbone interact. energy: -0.126 local terms energy: -250.405772 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -67.174 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: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -695.774450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.774450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.774450 (E_RNA) where: Base-Base interactions energy: -463.840 where: short stacking energy: -209.446 Base-Backbone interact. energy: -0.293 local terms energy: -231.641914 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -61.779 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: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -650.278651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.278651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.278651 (E_RNA) where: Base-Base interactions energy: -446.194 where: short stacking energy: -193.103 Base-Backbone interact. energy: -0.343 local terms energy: -203.742075 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -50.805 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: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -565.886684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.886684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.886684 (E_RNA) where: Base-Base interactions energy: -380.274 where: short stacking energy: -173.234 Base-Backbone interact. energy: -0.716 local terms energy: -184.896301 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -42.154 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: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -507.099874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.099874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.099874 (E_RNA) where: Base-Base interactions energy: -317.516 where: short stacking energy: -141.501 Base-Backbone interact. energy: 1.546 local terms energy: -191.129264 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -32.415 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: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -395.271678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.271678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.271678 (E_RNA) where: Base-Base interactions energy: -230.525 where: short stacking energy: -115.135 Base-Backbone interact. energy: -1.332 local terms energy: -163.415520 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -208.488873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.488873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.488873 (E_RNA) where: Base-Base interactions energy: -75.789 where: short stacking energy: -62.284 Base-Backbone interact. energy: 0.683 local terms energy: -133.382930 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -30.609 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: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -862.091524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.091524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.091524 (E_RNA) where: Base-Base interactions energy: -605.218 where: short stacking energy: -252.041 Base-Backbone interact. energy: -0.800 local terms energy: -256.072925 where: bonds (distance) C4'-P energy: -48.916 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -56.088 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -80.908 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: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -813.681337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.681337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.681337 (E_RNA) where: Base-Base interactions energy: -582.420 where: short stacking energy: -233.016 Base-Backbone interact. energy: -1.435 local terms energy: -229.826576 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -48.500 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -58.462 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: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -770.512779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.512779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.512779 (E_RNA) where: Base-Base interactions energy: -528.387 where: short stacking energy: -231.440 Base-Backbone interact. energy: -1.183 local terms energy: -240.942397 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -66.986 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: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -720.939346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.939346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.939346 (E_RNA) where: Base-Base interactions energy: -480.157 where: short stacking energy: -235.054 Base-Backbone interact. energy: -0.929 local terms energy: -239.853259 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -54.830 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -68.941 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: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -705.814336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.814336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.814336 (E_RNA) where: Base-Base interactions energy: -476.455 where: short stacking energy: -206.172 Base-Backbone interact. energy: -0.090 local terms energy: -229.269366 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -62.004 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: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -669.780303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.780303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.780303 (E_RNA) where: Base-Base interactions energy: -452.263 where: short stacking energy: -193.237 Base-Backbone interact. energy: -0.346 local terms energy: -217.170575 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -53.267 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: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -540.023590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.023590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.023590 (E_RNA) where: Base-Base interactions energy: -346.130 where: short stacking energy: -165.489 Base-Backbone interact. energy: -1.222 local terms energy: -192.670928 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -42.821 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: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -543.316964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.316964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.316964 (E_RNA) where: Base-Base interactions energy: -356.065 where: short stacking energy: -163.628 Base-Backbone interact. energy: -1.573 local terms energy: -185.678787 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -40.238 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: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -355.392005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.392005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.392005 (E_RNA) where: Base-Base interactions energy: -200.624 where: short stacking energy: -98.193 Base-Backbone interact. energy: -1.257 local terms energy: -153.511161 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -9.612 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: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -229.590038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.590038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.590038 (E_RNA) where: Base-Base interactions energy: -115.150 where: short stacking energy: -73.086 Base-Backbone interact. energy: -0.300 local terms energy: -114.139678 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: 10.226 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: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -859.896340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.896340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.896340 (E_RNA) where: Base-Base interactions energy: -594.608 where: short stacking energy: -242.953 Base-Backbone interact. energy: -1.291 local terms energy: -263.996907 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -55.135 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -77.535 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: 188 Temperature: 0.950000 Total energy: -809.054215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.054215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.054215 (E_RNA) where: Base-Base interactions energy: -580.145 where: short stacking energy: -228.520 Base-Backbone interact. energy: 1.629 local terms energy: -230.538404 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -57.961 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: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -788.266774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.266774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.266774 (E_RNA) where: Base-Base interactions energy: -551.077 where: short stacking energy: -242.105 Base-Backbone interact. energy: -0.049 local terms energy: -237.140692 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -72.815 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: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -731.599315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.599315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.599315 (E_RNA) where: Base-Base interactions energy: -494.266 where: short stacking energy: -227.984 Base-Backbone interact. energy: -0.743 local terms energy: -236.590450 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -69.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -704.456119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.456119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.456119 (E_RNA) where: Base-Base interactions energy: -477.564 where: short stacking energy: -228.236 Base-Backbone interact. energy: -0.135 local terms energy: -226.756394 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -67.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -662.177408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.177408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.177408 (E_RNA) where: Base-Base interactions energy: -450.016 where: short stacking energy: -193.688 Base-Backbone interact. energy: -0.186 local terms energy: -211.975386 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -50.686 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: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -542.282550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.282550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.282550 (E_RNA) where: Base-Base interactions energy: -342.367 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.718 local terms energy: -199.198115 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -489.446287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.446287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.446287 (E_RNA) where: Base-Base interactions energy: -318.560 where: short stacking energy: -141.926 Base-Backbone interact. energy: -1.040 local terms energy: -169.847060 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -19.217 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: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -400.197738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.197738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.197738 (E_RNA) where: Base-Base interactions energy: -239.967 where: short stacking energy: -110.921 Base-Backbone interact. energy: -0.410 local terms energy: -159.820648 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -203.079156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.079156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.079156 (E_RNA) where: Base-Base interactions energy: -82.307 where: short stacking energy: -49.165 Base-Backbone interact. energy: -1.173 local terms energy: -119.598747 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: 6.738 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: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -864.509538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.509538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.509538 (E_RNA) where: Base-Base interactions energy: -604.733 where: short stacking energy: -251.628 Base-Backbone interact. energy: -0.851 local terms energy: -258.925314 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -54.609 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -75.957 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: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -804.219378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.219378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.219378 (E_RNA) where: Base-Base interactions energy: -574.168 where: short stacking energy: -214.676 Base-Backbone interact. energy: -1.110 local terms energy: -228.941664 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -57.241 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: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -761.883912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.883912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.883912 (E_RNA) where: Base-Base interactions energy: -531.812 where: short stacking energy: -228.974 Base-Backbone interact. energy: -0.154 local terms energy: -229.917670 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -62.353 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: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -728.656918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.656918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.656918 (E_RNA) where: Base-Base interactions energy: -503.543 where: short stacking energy: -206.112 Base-Backbone interact. energy: 0.205 local terms energy: -225.318972 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -37.658 tors. eta vs tors. theta energy: -57.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -668.142855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.142855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.142855 (E_RNA) where: Base-Base interactions energy: -463.001 where: short stacking energy: -199.656 Base-Backbone interact. energy: 0.077 local terms energy: -205.218285 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -637.938545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.938545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.938545 (E_RNA) where: Base-Base interactions energy: -432.560 where: short stacking energy: -185.052 Base-Backbone interact. energy: -0.789 local terms energy: -204.588743 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -567.411615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.411615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.411615 (E_RNA) where: Base-Base interactions energy: -373.742 where: short stacking energy: -167.746 Base-Backbone interact. energy: -1.127 local terms energy: -192.543226 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -40.861 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: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -479.441654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.441654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.441654 (E_RNA) where: Base-Base interactions energy: -312.386 where: short stacking energy: -128.404 Base-Backbone interact. energy: -0.904 local terms energy: -166.151889 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -15.339 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: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -403.013546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.013546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.013546 (E_RNA) where: Base-Base interactions energy: -225.830 where: short stacking energy: -119.172 Base-Backbone interact. energy: -1.022 local terms energy: -176.161526 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -27.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -223.239801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.239801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.239801 (E_RNA) where: Base-Base interactions energy: -104.778 where: short stacking energy: -89.941 Base-Backbone interact. energy: -1.355 local terms energy: -117.106558 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -821.962635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.962635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.962635 (E_RNA) where: Base-Base interactions energy: -583.221 where: short stacking energy: -222.521 Base-Backbone interact. energy: -2.029 local terms energy: -236.712906 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -54.819 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: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -834.384218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.384218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.384218 (E_RNA) where: Base-Base interactions energy: -565.700 where: short stacking energy: -236.742 Base-Backbone interact. energy: -1.363 local terms energy: -267.321332 where: bonds (distance) C4'-P energy: -52.405 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -54.531 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -78.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -756.872522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.872522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.872522 (E_RNA) where: Base-Base interactions energy: -515.757 where: short stacking energy: -213.472 Base-Backbone interact. energy: 0.604 local terms energy: -241.719808 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -57.203 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -62.821 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: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -778.488196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.488196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.488196 (E_RNA) where: Base-Base interactions energy: -531.669 where: short stacking energy: -250.042 Base-Backbone interact. energy: -0.391 local terms energy: -246.428186 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -71.802 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: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -695.016301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.016301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.016301 (E_RNA) where: Base-Base interactions energy: -459.357 where: short stacking energy: -207.117 Base-Backbone interact. energy: -0.895 local terms energy: -234.764423 where: bonds (distance) C4'-P energy: -50.982 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -58.100 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: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -607.952657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.952657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.952657 (E_RNA) where: Base-Base interactions energy: -397.880 where: short stacking energy: -182.691 Base-Backbone interact. energy: 1.515 local terms energy: -211.587316 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -52.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -593.754111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.754111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.754111 (E_RNA) where: Base-Base interactions energy: -399.725 where: short stacking energy: -179.237 Base-Backbone interact. energy: -0.418 local terms energy: -193.610835 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -24.527 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -468.697518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.697518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.697518 (E_RNA) where: Base-Base interactions energy: -292.651 where: short stacking energy: -125.790 Base-Backbone interact. energy: -0.543 local terms energy: -175.503731 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -21.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -413.730423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.730423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.730423 (E_RNA) where: Base-Base interactions energy: -235.759 where: short stacking energy: -128.088 Base-Backbone interact. energy: -0.731 local terms energy: -177.240077 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -204.762521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.762521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.762521 (E_RNA) where: Base-Base interactions energy: -74.041 where: short stacking energy: -59.360 Base-Backbone interact. energy: 1.064 local terms energy: -131.785717 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: 1.005 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: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -816.998185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.998185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.998185 (E_RNA) where: Base-Base interactions energy: -578.364 where: short stacking energy: -232.931 Base-Backbone interact. energy: -1.846 local terms energy: -236.788174 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -52.499 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -58.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -831.282712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.282712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.282712 (E_RNA) where: Base-Base interactions energy: -573.852 where: short stacking energy: -239.810 Base-Backbone interact. energy: 0.304 local terms energy: -257.734427 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -52.034 flat angles P-C4'-P energy: -40.308 tors. eta vs tors. theta energy: -76.655 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: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -771.604136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.604136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.604136 (E_RNA) where: Base-Base interactions energy: -530.133 where: short stacking energy: -238.775 Base-Backbone interact. energy: 0.274 local terms energy: -241.745170 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -67.425 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: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -748.506974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.506974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.506974 (E_RNA) where: Base-Base interactions energy: -513.095 where: short stacking energy: -235.694 Base-Backbone interact. energy: -0.056 local terms energy: -235.356104 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -41.909 tors. eta vs tors. theta energy: -69.579 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: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -747.287733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.287733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.287733 (E_RNA) where: Base-Base interactions energy: -512.180 where: short stacking energy: -221.851 Base-Backbone interact. energy: -0.282 local terms energy: -234.825278 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -64.601 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: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -622.338276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.338276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.338276 (E_RNA) where: Base-Base interactions energy: -422.443 where: short stacking energy: -181.600 Base-Backbone interact. energy: -0.308 local terms energy: -199.587853 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -53.123 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: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -596.584462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.584462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.584462 (E_RNA) where: Base-Base interactions energy: -416.023 where: short stacking energy: -189.922 Base-Backbone interact. energy: -1.331 local terms energy: -179.230496 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -41.141 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: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -490.378803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.378803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.378803 (E_RNA) where: Base-Base interactions energy: -313.459 where: short stacking energy: -144.171 Base-Backbone interact. energy: -0.210 local terms energy: -176.710308 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -28.246 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: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -369.738164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.738164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.738164 (E_RNA) where: Base-Base interactions energy: -219.715 where: short stacking energy: -115.046 Base-Backbone interact. energy: -0.168 local terms energy: -149.854219 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -211.125383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.125383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.125383 (E_RNA) where: Base-Base interactions energy: -74.100 where: short stacking energy: -65.817 Base-Backbone interact. energy: 0.011 local terms energy: -137.036314 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -5.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -848.553745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.553745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.553745 (E_RNA) where: Base-Base interactions energy: -588.818 where: short stacking energy: -245.336 Base-Backbone interact. energy: 1.892 local terms energy: -261.628134 where: bonds (distance) C4'-P energy: -51.423 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -74.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -798.758558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.758558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.758558 (E_RNA) where: Base-Base interactions energy: -577.893 where: short stacking energy: -223.056 Base-Backbone interact. energy: -0.386 local terms energy: -220.479549 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -34.390 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: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -737.699384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.699384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.699384 (E_RNA) where: Base-Base interactions energy: -507.827 where: short stacking energy: -214.041 Base-Backbone interact. energy: -0.880 local terms energy: -228.991600 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -58.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -731.411094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.411094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.411094 (E_RNA) where: Base-Base interactions energy: -489.641 where: short stacking energy: -215.918 Base-Backbone interact. energy: 1.369 local terms energy: -243.138424 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -69.178 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: 192 Temperature: 1.100000 Total energy: -735.003933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.003933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.003933 (E_RNA) where: Base-Base interactions energy: -509.999 where: short stacking energy: -219.333 Base-Backbone interact. energy: -0.525 local terms energy: -224.480208 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -58.196 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: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -607.614933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.614933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.614933 (E_RNA) where: Base-Base interactions energy: -420.966 where: short stacking energy: -199.337 Base-Backbone interact. energy: -0.227 local terms energy: -186.422107 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -51.933 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: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -633.434894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.434894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.434894 (E_RNA) where: Base-Base interactions energy: -442.378 where: short stacking energy: -199.612 Base-Backbone interact. energy: 1.724 local terms energy: -192.781443 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -59.286 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: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -474.976706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.976706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.976706 (E_RNA) where: Base-Base interactions energy: -318.018 where: short stacking energy: -144.408 Base-Backbone interact. energy: -1.907 local terms energy: -155.052456 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -38.394 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -19.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -366.924550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.924550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.924550 (E_RNA) where: Base-Base interactions energy: -205.348 where: short stacking energy: -116.095 Base-Backbone interact. energy: -0.913 local terms energy: -160.663669 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -202.792165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.792165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.792165 (E_RNA) where: Base-Base interactions energy: -83.631 where: short stacking energy: -75.346 Base-Backbone interact. energy: -0.315 local terms energy: -118.846470 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -2.380 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: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -861.553323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.553323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.553323 (E_RNA) where: Base-Base interactions energy: -600.901 where: short stacking energy: -259.602 Base-Backbone interact. energy: -1.631 local terms energy: -259.021080 where: bonds (distance) C4'-P energy: -50.491 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -75.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -811.325564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.325564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.325564 (E_RNA) where: Base-Base interactions energy: -579.031 where: short stacking energy: -213.124 Base-Backbone interact. energy: 0.747 local terms energy: -233.041797 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -53.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -738.881791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.881791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.881791 (E_RNA) where: Base-Base interactions energy: -496.570 where: short stacking energy: -215.986 Base-Backbone interact. energy: 0.452 local terms energy: -242.763242 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -44.202 tors. eta vs tors. theta energy: -62.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -785.073338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.073338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.073338 (E_RNA) where: Base-Base interactions energy: -539.540 where: short stacking energy: -222.440 Base-Backbone interact. energy: -0.796 local terms energy: -244.736762 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -67.884 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: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -701.584421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.584421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.584421 (E_RNA) where: Base-Base interactions energy: -468.488 where: short stacking energy: -207.639 Base-Backbone interact. energy: -0.798 local terms energy: -232.298963 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -48.991 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -60.766 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: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -657.332678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.332678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.332678 (E_RNA) where: Base-Base interactions energy: -448.560 where: short stacking energy: -195.255 Base-Backbone interact. energy: -0.248 local terms energy: -208.524053 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -54.144 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: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -600.019675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.019675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.019675 (E_RNA) where: Base-Base interactions energy: -405.819 where: short stacking energy: -181.294 Base-Backbone interact. energy: -0.198 local terms energy: -194.002473 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -24.275 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -467.031345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.031345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.031345 (E_RNA) where: Base-Base interactions energy: -299.399 where: short stacking energy: -125.798 Base-Backbone interact. energy: -1.950 local terms energy: -165.682236 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -8.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -373.583421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.583421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.583421 (E_RNA) where: Base-Base interactions energy: -216.873 where: short stacking energy: -114.479 Base-Backbone interact. energy: 1.791 local terms energy: -158.502300 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -209.188325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.188325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.188325 (E_RNA) where: Base-Base interactions energy: -81.056 where: short stacking energy: -73.275 Base-Backbone interact. energy: -1.570 local terms energy: -126.562521 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -6.669 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: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -857.523860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.523860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.523860 (E_RNA) where: Base-Base interactions energy: -604.242 where: short stacking energy: -249.886 Base-Backbone interact. energy: -1.496 local terms energy: -251.785168 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -52.529 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -77.151 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: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -816.432340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.432340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.432340 (E_RNA) where: Base-Base interactions energy: -580.281 where: short stacking energy: -221.138 Base-Backbone interact. energy: 1.775 local terms energy: -237.927184 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -61.361 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: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -801.410944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.410944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.410944 (E_RNA) where: Base-Base interactions energy: -570.754 where: short stacking energy: -234.011 Base-Backbone interact. energy: -0.874 local terms energy: -229.783573 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -68.649 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: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -734.547185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.547185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.547185 (E_RNA) where: Base-Base interactions energy: -512.463 where: short stacking energy: -228.384 Base-Backbone interact. energy: 0.345 local terms energy: -222.429041 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -62.587 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: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -723.329367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.329367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.329367 (E_RNA) where: Base-Base interactions energy: -492.884 where: short stacking energy: -218.054 Base-Backbone interact. energy: -0.872 local terms energy: -229.573646 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -62.373 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: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -635.107091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.107091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.107091 (E_RNA) where: Base-Base interactions energy: -433.069 where: short stacking energy: -201.623 Base-Backbone interact. energy: -0.747 local terms energy: -201.291471 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -50.973 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: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -602.716701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.716701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.716701 (E_RNA) where: Base-Base interactions energy: -408.463 where: short stacking energy: -178.790 Base-Backbone interact. energy: -1.348 local terms energy: -192.905795 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -51.614 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: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -490.975763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.975763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.975763 (E_RNA) where: Base-Base interactions energy: -328.389 where: short stacking energy: -143.286 Base-Backbone interact. energy: -0.554 local terms energy: -162.033085 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -29.126 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: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -378.296894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.296894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.296894 (E_RNA) where: Base-Base interactions energy: -222.109 where: short stacking energy: -121.423 Base-Backbone interact. energy: 1.326 local terms energy: -157.513709 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -24.229 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: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -208.772230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.772230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.772230 (E_RNA) where: Base-Base interactions energy: -76.777 where: short stacking energy: -72.521 Base-Backbone interact. energy: 1.088 local terms energy: -133.083472 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -844.958873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.958873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.958873 (E_RNA) where: Base-Base interactions energy: -591.168 where: short stacking energy: -238.458 Base-Backbone interact. energy: -1.303 local terms energy: -252.487675 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -38.778 tors. eta vs tors. theta energy: -76.223 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: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -836.385017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.385017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.385017 (E_RNA) where: Base-Base interactions energy: -589.077 where: short stacking energy: -255.229 Base-Backbone interact. energy: -0.352 local terms energy: -246.955691 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -46.252 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -77.188 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: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -772.335061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.335061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.335061 (E_RNA) where: Base-Base interactions energy: -550.681 where: short stacking energy: -213.686 Base-Backbone interact. energy: -1.023 local terms energy: -220.631972 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -58.232 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: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -719.651796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.651796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.651796 (E_RNA) where: Base-Base interactions energy: -493.748 where: short stacking energy: -213.461 Base-Backbone interact. energy: -0.877 local terms energy: -225.026656 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -58.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -693.128697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.128697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.128697 (E_RNA) where: Base-Base interactions energy: -469.404 where: short stacking energy: -193.465 Base-Backbone interact. energy: 1.257 local terms energy: -224.981485 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -59.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -642.187687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.187687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.187687 (E_RNA) where: Base-Base interactions energy: -431.362 where: short stacking energy: -175.120 Base-Backbone interact. energy: -1.265 local terms energy: -209.561503 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -44.253 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: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -595.845395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.845395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.845395 (E_RNA) where: Base-Base interactions energy: -403.345 where: short stacking energy: -182.768 Base-Backbone interact. energy: 0.626 local terms energy: -193.126044 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -31.096 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: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -551.534964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.534964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.534964 (E_RNA) where: Base-Base interactions energy: -360.524 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.074 local terms energy: -190.936476 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -34.650 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: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -405.008685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.008685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.008685 (E_RNA) where: Base-Base interactions energy: -257.118 where: short stacking energy: -116.034 Base-Backbone interact. energy: 1.237 local terms energy: -149.127709 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -12.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -202.800043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.800043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.800043 (E_RNA) where: Base-Base interactions energy: -68.460 where: short stacking energy: -60.142 Base-Backbone interact. energy: -0.519 local terms energy: -133.821344 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: 3.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -840.934071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.934071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.934071 (E_RNA) where: Base-Base interactions energy: -586.202 where: short stacking energy: -244.774 Base-Backbone interact. energy: 0.609 local terms energy: -255.341669 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -37.218 tors. eta vs tors. theta energy: -76.708 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: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -852.353929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.353929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.353929 (E_RNA) where: Base-Base interactions energy: -597.102 where: short stacking energy: -248.637 Base-Backbone interact. energy: -0.793 local terms energy: -254.459158 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -55.138 flat angles P-C4'-P energy: -40.840 tors. eta vs tors. theta energy: -75.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -796.731851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.731851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.731851 (E_RNA) where: Base-Base interactions energy: -554.875 where: short stacking energy: -215.321 Base-Backbone interact. energy: 0.473 local terms energy: -242.329207 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -59.749 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: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -704.705054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.705054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.705054 (E_RNA) where: Base-Base interactions energy: -472.103 where: short stacking energy: -221.185 Base-Backbone interact. energy: -0.570 local terms energy: -232.031848 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -68.073 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: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -721.506392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.506392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.506392 (E_RNA) where: Base-Base interactions energy: -499.112 where: short stacking energy: -224.520 Base-Backbone interact. energy: -0.353 local terms energy: -222.041695 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -61.500 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: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -639.981300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.981300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.981300 (E_RNA) where: Base-Base interactions energy: -428.613 where: short stacking energy: -184.095 Base-Backbone interact. energy: 1.322 local terms energy: -212.689959 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -23.465 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: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -609.706652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.706652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.706652 (E_RNA) where: Base-Base interactions energy: -417.638 where: short stacking energy: -188.461 Base-Backbone interact. energy: -1.023 local terms energy: -191.045797 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -54.819 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: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -566.451812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.451812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.451812 (E_RNA) where: Base-Base interactions energy: -383.327 where: short stacking energy: -159.882 Base-Backbone interact. energy: -0.546 local terms energy: -182.579007 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -417.882445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.882445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.882445 (E_RNA) where: Base-Base interactions energy: -247.255 where: short stacking energy: -121.417 Base-Backbone interact. energy: -0.122 local terms energy: -170.505308 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -190.289068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.289068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.289068 (E_RNA) where: Base-Base interactions energy: -67.925 where: short stacking energy: -58.185 Base-Backbone interact. energy: -0.871 local terms energy: -121.493821 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: 3.390 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: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -850.173744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.173744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.173744 (E_RNA) where: Base-Base interactions energy: -593.311 where: short stacking energy: -264.671 Base-Backbone interact. energy: -0.063 local terms energy: -256.799965 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -58.569 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -72.901 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: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -842.077370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.077370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.077370 (E_RNA) where: Base-Base interactions energy: -600.759 where: short stacking energy: -239.387 Base-Backbone interact. energy: -0.983 local terms energy: -240.335173 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -72.727 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: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -785.480493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.480493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.480493 (E_RNA) where: Base-Base interactions energy: -565.420 where: short stacking energy: -223.533 Base-Backbone interact. energy: -1.680 local terms energy: -218.381248 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -56.337 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: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -733.002035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.002035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.002035 (E_RNA) where: Base-Base interactions energy: -508.345 where: short stacking energy: -208.124 Base-Backbone interact. energy: -0.637 local terms energy: -224.020653 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -61.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -696.418001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.418001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.418001 (E_RNA) where: Base-Base interactions energy: -476.553 where: short stacking energy: -222.581 Base-Backbone interact. energy: -1.490 local terms energy: -218.374506 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -64.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -657.524489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.524489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.524489 (E_RNA) where: Base-Base interactions energy: -437.275 where: short stacking energy: -189.464 Base-Backbone interact. energy: -1.781 local terms energy: -218.468426 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -51.235 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -50.711 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: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -626.827659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.827659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.827659 (E_RNA) where: Base-Base interactions energy: -412.295 where: short stacking energy: -185.452 Base-Backbone interact. energy: 1.274 local terms energy: -215.806782 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -51.379 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: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -553.936162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.936162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.936162 (E_RNA) where: Base-Base interactions energy: -384.275 where: short stacking energy: -162.757 Base-Backbone interact. energy: 1.555 local terms energy: -171.216053 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -37.570 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: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -403.231143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.231143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.231143 (E_RNA) where: Base-Base interactions energy: -256.975 where: short stacking energy: -115.088 Base-Backbone interact. energy: 1.580 local terms energy: -147.836087 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -17.013 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: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -217.127624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.127624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.127624 (E_RNA) where: Base-Base interactions energy: -73.018 where: short stacking energy: -53.018 Base-Backbone interact. energy: -1.503 local terms energy: -142.606369 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: 0.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -855.869782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.869782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.869782 (E_RNA) where: Base-Base interactions energy: -592.749 where: short stacking energy: -254.168 Base-Backbone interact. energy: -0.453 local terms energy: -262.667822 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -57.168 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -79.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -845.364598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.364598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.364598 (E_RNA) where: Base-Base interactions energy: -593.584 where: short stacking energy: -249.859 Base-Backbone interact. energy: -1.355 local terms energy: -250.425217 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -74.389 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: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -777.142429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.142429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.142429 (E_RNA) where: Base-Base interactions energy: -526.899 where: short stacking energy: -236.556 Base-Backbone interact. energy: -0.499 local terms energy: -249.744569 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -69.636 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: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -771.085045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.085045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.085045 (E_RNA) where: Base-Base interactions energy: -549.747 where: short stacking energy: -207.130 Base-Backbone interact. energy: -1.236 local terms energy: -220.102411 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -56.240 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: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -684.236274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.236274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.236274 (E_RNA) where: Base-Base interactions energy: -457.040 where: short stacking energy: -212.980 Base-Backbone interact. energy: -0.287 local terms energy: -226.909078 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -67.885 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: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -667.720875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.720875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.720875 (E_RNA) where: Base-Base interactions energy: -451.267 where: short stacking energy: -192.308 Base-Backbone interact. energy: -1.239 local terms energy: -215.214172 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -52.570 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: 198 Temperature: 1.200000 Total energy: -590.403391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.403391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.403391 (E_RNA) where: Base-Base interactions energy: -400.488 where: short stacking energy: -166.266 Base-Backbone interact. energy: 0.090 local terms energy: -190.005101 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -51.540 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -33.134 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: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -568.507058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.507058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.507058 (E_RNA) where: Base-Base interactions energy: -371.747 where: short stacking energy: -159.227 Base-Backbone interact. energy: -1.186 local terms energy: -195.573952 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -38.197 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: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -429.383062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.383062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.383062 (E_RNA) where: Base-Base interactions energy: -274.564 where: short stacking energy: -126.663 Base-Backbone interact. energy: -0.448 local terms energy: -154.371074 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -26.990 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: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -240.991428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.991428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.991428 (E_RNA) where: Base-Base interactions energy: -111.197 where: short stacking energy: -70.830 Base-Backbone interact. energy: -0.557 local terms energy: -129.237472 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -10.945 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: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -844.235393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.235393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.235393 (E_RNA) where: Base-Base interactions energy: -577.727 where: short stacking energy: -256.922 Base-Backbone interact. energy: -0.321 local terms energy: -266.187224 where: bonds (distance) C4'-P energy: -52.711 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -56.156 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -71.371 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: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -850.162186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.162186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.162186 (E_RNA) where: Base-Base interactions energy: -608.087 where: short stacking energy: -252.705 Base-Backbone interact. energy: -1.574 local terms energy: -240.500652 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -81.023 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: 199 Temperature: 1.000000 Total energy: -779.842571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.842571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.842571 (E_RNA) where: Base-Base interactions energy: -528.009 where: short stacking energy: -241.344 Base-Backbone interact. energy: -0.555 local terms energy: -251.278284 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -55.789 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -73.990 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: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -763.838331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.838331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.838331 (E_RNA) where: Base-Base interactions energy: -534.759 where: short stacking energy: -206.833 Base-Backbone interact. energy: -1.015 local terms energy: -228.065166 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -57.031 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: 199 Temperature: 1.100000 Total energy: -708.406348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.406348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.406348 (E_RNA) where: Base-Base interactions energy: -494.402 where: short stacking energy: -236.122 Base-Backbone interact. energy: 0.089 local terms energy: -214.093260 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -58.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -667.886040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.886040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.886040 (E_RNA) where: Base-Base interactions energy: -457.619 where: short stacking energy: -191.327 Base-Backbone interact. energy: -1.314 local terms energy: -208.953200 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -50.995 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: 199 Temperature: 1.200000 Total energy: -597.325816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.325816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.325816 (E_RNA) where: Base-Base interactions energy: -421.215 where: short stacking energy: -180.897 Base-Backbone interact. energy: 0.315 local terms energy: -176.425694 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -38.550 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: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -579.225141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.225141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.225141 (E_RNA) where: Base-Base interactions energy: -399.309 where: short stacking energy: -182.691 Base-Backbone interact. energy: -0.619 local terms energy: -179.297263 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -49.180 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: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -415.088646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.088646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.088646 (E_RNA) where: Base-Base interactions energy: -251.410 where: short stacking energy: -125.135 Base-Backbone interact. energy: 1.026 local terms energy: -164.704881 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -19.083 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: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -193.196146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.196146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.196146 (E_RNA) where: Base-Base interactions energy: -72.470 where: short stacking energy: -64.708 Base-Backbone interact. energy: -1.020 local terms energy: -119.706428 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: 3.356 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: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -856.267271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.267271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.267271 (E_RNA) where: Base-Base interactions energy: -603.041 where: short stacking energy: -247.269 Base-Backbone interact. energy: -0.566 local terms energy: -252.660474 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -54.059 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -78.382 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: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -822.786431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.786431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.786431 (E_RNA) where: Base-Base interactions energy: -565.875 where: short stacking energy: -252.321 Base-Backbone interact. energy: -0.647 local terms energy: -256.263944 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -52.905 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -68.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -768.168378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.168378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.168378 (E_RNA) where: Base-Base interactions energy: -536.938 where: short stacking energy: -215.802 Base-Backbone interact. energy: -1.312 local terms energy: -229.918136 where: bonds (distance) C4'-P energy: -50.891 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -54.585 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -61.733 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: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -739.153824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.153824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.153824 (E_RNA) where: Base-Base interactions energy: -511.095 where: short stacking energy: -213.945 Base-Backbone interact. energy: -0.606 local terms energy: -227.451941 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -67.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -690.433270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.433270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.433270 (E_RNA) where: Base-Base interactions energy: -460.303 where: short stacking energy: -207.341 Base-Backbone interact. energy: -0.246 local terms energy: -229.884958 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -64.609 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: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -669.928452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.928452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.928452 (E_RNA) where: Base-Base interactions energy: -439.639 where: short stacking energy: -188.912 Base-Backbone interact. energy: -0.321 local terms energy: -229.967684 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -55.216 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: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -594.409521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.409521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.409521 (E_RNA) where: Base-Base interactions energy: -399.685 where: short stacking energy: -182.853 Base-Backbone interact. energy: -0.610 local terms energy: -194.115051 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -51.476 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: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -563.903634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.903634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.903634 (E_RNA) where: Base-Base interactions energy: -371.326 where: short stacking energy: -142.133 Base-Backbone interact. energy: -1.678 local terms energy: -190.899454 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -28.491 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: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -412.202016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.202016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.202016 (E_RNA) where: Base-Base interactions energy: -255.240 where: short stacking energy: -129.192 Base-Backbone interact. energy: 1.254 local terms energy: -158.215465 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -21.085 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: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -203.759475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.759475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.759475 (E_RNA) where: Base-Base interactions energy: -79.212 where: short stacking energy: -76.056 Base-Backbone interact. energy: -0.116 local terms energy: -124.431161 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: 3.049 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: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -847.294464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.294464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.294464 (E_RNA) where: Base-Base interactions energy: -595.380 where: short stacking energy: -239.417 Base-Backbone interact. energy: -0.407 local terms energy: -251.507175 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -74.578 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: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -819.525734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.525734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.525734 (E_RNA) where: Base-Base interactions energy: -570.642 where: short stacking energy: -252.774 Base-Backbone interact. energy: -0.159 local terms energy: -248.724376 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -75.889 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: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -786.391936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.391936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.391936 (E_RNA) where: Base-Base interactions energy: -554.929 where: short stacking energy: -229.353 Base-Backbone interact. energy: 1.792 local terms energy: -233.255240 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -57.812 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: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -734.750143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.750143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.750143 (E_RNA) where: Base-Base interactions energy: -498.444 where: short stacking energy: -198.434 Base-Backbone interact. energy: -0.753 local terms energy: -235.553315 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -58.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -695.134814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.134814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.134814 (E_RNA) where: Base-Base interactions energy: -478.823 where: short stacking energy: -219.223 Base-Backbone interact. energy: -0.284 local terms energy: -216.027718 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -63.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -667.429646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.429646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.429646 (E_RNA) where: Base-Base interactions energy: -461.893 where: short stacking energy: -208.407 Base-Backbone interact. energy: -0.483 local terms energy: -205.053368 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -51.185 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: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -595.503608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.503608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.503608 (E_RNA) where: Base-Base interactions energy: -399.361 where: short stacking energy: -181.985 Base-Backbone interact. energy: -0.300 local terms energy: -195.842769 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -29.705 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: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -533.321568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.321568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.321568 (E_RNA) where: Base-Base interactions energy: -373.427 where: short stacking energy: -152.561 Base-Backbone interact. energy: 2.189 local terms energy: -162.084025 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -401.619644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.619644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.619644 (E_RNA) where: Base-Base interactions energy: -242.394 where: short stacking energy: -116.340 Base-Backbone interact. energy: -0.634 local terms energy: -158.591193 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -14.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -209.601934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.601934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.601934 (E_RNA) where: Base-Base interactions energy: -67.565 where: short stacking energy: -58.959 Base-Backbone interact. energy: -0.605 local terms energy: -141.431635 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: 5.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -862.004225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.004225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.004225 (E_RNA) where: Base-Base interactions energy: -610.992 where: short stacking energy: -254.990 Base-Backbone interact. energy: -1.580 local terms energy: -249.431720 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -35.302 tors. eta vs tors. theta energy: -77.050 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: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -827.896647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.896647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.896647 (E_RNA) where: Base-Base interactions energy: -571.444 where: short stacking energy: -246.989 Base-Backbone interact. energy: -0.221 local terms energy: -256.230892 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -51.866 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -69.815 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: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -789.312470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.312470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.312470 (E_RNA) where: Base-Base interactions energy: -565.168 where: short stacking energy: -229.069 Base-Backbone interact. energy: -0.529 local terms energy: -223.615897 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -54.205 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -60.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -749.871163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.871163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.871163 (E_RNA) where: Base-Base interactions energy: -506.998 where: short stacking energy: -233.678 Base-Backbone interact. energy: -0.412 local terms energy: -242.461241 where: bonds (distance) C4'-P energy: -48.251 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -70.373 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: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -696.445916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.445916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.445916 (E_RNA) where: Base-Base interactions energy: -482.464 where: short stacking energy: -221.938 Base-Backbone interact. energy: 0.108 local terms energy: -214.089349 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -61.013 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: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -676.152920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.152920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.152920 (E_RNA) where: Base-Base interactions energy: -466.604 where: short stacking energy: -211.026 Base-Backbone interact. energy: -0.466 local terms energy: -209.083031 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -64.678 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: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -582.962049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.962049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.962049 (E_RNA) where: Base-Base interactions energy: -400.159 where: short stacking energy: -185.107 Base-Backbone interact. energy: -0.386 local terms energy: -182.417117 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -42.349 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: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -541.479032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.479032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.479032 (E_RNA) where: Base-Base interactions energy: -355.198 where: short stacking energy: -158.080 Base-Backbone interact. energy: -0.365 local terms energy: -185.916742 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -416.714625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.714625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.714625 (E_RNA) where: Base-Base interactions energy: -240.532 where: short stacking energy: -103.200 Base-Backbone interact. energy: 1.903 local terms energy: -178.084998 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -19.402 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: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -187.568900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.568900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.568900 (E_RNA) where: Base-Base interactions energy: -73.608 where: short stacking energy: -59.525 Base-Backbone interact. energy: 0.696 local terms energy: -114.656510 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: 13.794 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: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -859.513283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.513283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.513283 (E_RNA) where: Base-Base interactions energy: -605.909 where: short stacking energy: -257.607 Base-Backbone interact. energy: -0.719 local terms energy: -252.885633 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -55.149 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -75.305 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: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -808.650359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.650359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.650359 (E_RNA) where: Base-Base interactions energy: -559.199 where: short stacking energy: -244.770 Base-Backbone interact. energy: -0.070 local terms energy: -249.380575 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -57.967 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -66.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -798.440938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.440938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.440938 (E_RNA) where: Base-Base interactions energy: -546.384 where: short stacking energy: -213.335 Base-Backbone interact. energy: 0.582 local terms energy: -252.639530 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -65.229 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: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -745.363258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.363258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.363258 (E_RNA) where: Base-Base interactions energy: -503.761 where: short stacking energy: -228.797 Base-Backbone interact. energy: -0.727 local terms energy: -240.874710 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -73.457 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: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -711.439932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.439932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.439932 (E_RNA) where: Base-Base interactions energy: -488.491 where: short stacking energy: -224.128 Base-Backbone interact. energy: -0.124 local terms energy: -222.824276 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -63.977 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: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -673.785654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.785654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.785654 (E_RNA) where: Base-Base interactions energy: -458.401 where: short stacking energy: -199.719 Base-Backbone interact. energy: 2.478 local terms energy: -217.862374 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -66.900 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: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -595.439621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.439621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.439621 (E_RNA) where: Base-Base interactions energy: -385.928 where: short stacking energy: -186.833 Base-Backbone interact. energy: -1.463 local terms energy: -208.048723 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -535.091392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.091392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.091392 (E_RNA) where: Base-Base interactions energy: -352.574 where: short stacking energy: -148.157 Base-Backbone interact. energy: -1.777 local terms energy: -180.740872 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -418.530613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.530613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.530613 (E_RNA) where: Base-Base interactions energy: -260.429 where: short stacking energy: -112.605 Base-Backbone interact. energy: 4.461 local terms energy: -162.562843 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -220.683240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.683240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.683240 (E_RNA) where: Base-Base interactions energy: -82.022 where: short stacking energy: -64.877 Base-Backbone interact. energy: -0.505 local terms energy: -138.156405 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: 0.590 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: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -856.281386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.281386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.281386 (E_RNA) where: Base-Base interactions energy: -601.759 where: short stacking energy: -264.468 Base-Backbone interact. energy: -0.254 local terms energy: -254.269143 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -71.236 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: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -809.302671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.302671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.302671 (E_RNA) where: Base-Base interactions energy: -562.006 where: short stacking energy: -237.433 Base-Backbone interact. energy: -0.272 local terms energy: -247.024698 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -40.917 tors. eta vs tors. theta energy: -62.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -811.098204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.098204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.098204 (E_RNA) where: Base-Base interactions energy: -566.209 where: short stacking energy: -226.454 Base-Backbone interact. energy: -1.440 local terms energy: -243.448289 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -66.992 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: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -749.620924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.620924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.620924 (E_RNA) where: Base-Base interactions energy: -513.749 where: short stacking energy: -230.418 Base-Backbone interact. energy: -1.446 local terms energy: -234.426120 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -59.545 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: 204 Temperature: 1.100000 Total energy: -709.107362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.107362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.107362 (E_RNA) where: Base-Base interactions energy: -474.328 where: short stacking energy: -211.476 Base-Backbone interact. energy: -1.327 local terms energy: -233.452060 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -56.236 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: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -663.512053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.512053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.512053 (E_RNA) where: Base-Base interactions energy: -441.447 where: short stacking energy: -193.385 Base-Backbone interact. energy: 1.723 local terms energy: -223.788617 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -58.733 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: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -559.937420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.937420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.937420 (E_RNA) where: Base-Base interactions energy: -382.498 where: short stacking energy: -153.553 Base-Backbone interact. energy: -0.790 local terms energy: -176.649560 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -32.759 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: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -565.880203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.880203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.880203 (E_RNA) where: Base-Base interactions energy: -385.695 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.719 local terms energy: -179.465625 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -30.040 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: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -428.194051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.194051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.194051 (E_RNA) where: Base-Base interactions energy: -279.098 where: short stacking energy: -136.859 Base-Backbone interact. energy: 3.017 local terms energy: -152.113616 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -24.862 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: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -203.303220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.303220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.303220 (E_RNA) where: Base-Base interactions energy: -71.898 where: short stacking energy: -61.956 Base-Backbone interact. energy: 2.004 local terms energy: -133.409495 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: 6.529 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: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -853.077410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.077410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.077410 (E_RNA) where: Base-Base interactions energy: -584.901 where: short stacking energy: -242.647 Base-Backbone interact. energy: -0.055 local terms energy: -268.121360 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -54.417 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -79.181 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: 205 Temperature: 0.950000 Total energy: -807.303122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.303122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.303122 (E_RNA) where: Base-Base interactions energy: -579.036 where: short stacking energy: -219.813 Base-Backbone interact. energy: 0.807 local terms energy: -229.074475 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -51.803 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -56.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -800.269751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.269751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.269751 (E_RNA) where: Base-Base interactions energy: -552.449 where: short stacking energy: -238.638 Base-Backbone interact. energy: -1.428 local terms energy: -246.392443 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -67.845 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: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -741.335801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.335801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.335801 (E_RNA) where: Base-Base interactions energy: -514.498 where: short stacking energy: -225.378 Base-Backbone interact. energy: -1.913 local terms energy: -224.925006 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -64.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -700.838161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.838161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.838161 (E_RNA) where: Base-Base interactions energy: -482.076 where: short stacking energy: -205.477 Base-Backbone interact. energy: -0.335 local terms energy: -218.427858 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -59.264 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: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -662.817081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.817081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.817081 (E_RNA) where: Base-Base interactions energy: -440.951 where: short stacking energy: -206.094 Base-Backbone interact. energy: -0.600 local terms energy: -221.265551 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -62.242 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: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -614.873161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.873161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.873161 (E_RNA) where: Base-Base interactions energy: -404.648 where: short stacking energy: -181.259 Base-Backbone interact. energy: -0.811 local terms energy: -209.413486 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -51.824 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: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -595.977622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.977622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.977622 (E_RNA) where: Base-Base interactions energy: -386.866 where: short stacking energy: -178.371 Base-Backbone interact. energy: 0.662 local terms energy: -209.773696 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -35.264 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: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -421.412427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.412427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.412427 (E_RNA) where: Base-Base interactions energy: -266.339 where: short stacking energy: -135.192 Base-Backbone interact. energy: -0.106 local terms energy: -154.967703 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -27.931 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: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -212.114809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.114809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.114809 (E_RNA) where: Base-Base interactions energy: -87.119 where: short stacking energy: -75.194 Base-Backbone interact. energy: -0.501 local terms energy: -124.494757 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -18.880 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -863.534888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.534888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.534888 (E_RNA) where: Base-Base interactions energy: -603.722 where: short stacking energy: -254.934 Base-Backbone interact. energy: 0.016 local terms energy: -259.829350 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -77.287 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: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -822.086862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.086862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.086862 (E_RNA) where: Base-Base interactions energy: -591.557 where: short stacking energy: -215.926 Base-Backbone interact. energy: -0.261 local terms energy: -230.268927 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -55.875 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -58.472 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: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -808.793660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.793660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.793660 (E_RNA) where: Base-Base interactions energy: -567.948 where: short stacking energy: -244.644 Base-Backbone interact. energy: -0.930 local terms energy: -239.915697 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -69.206 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: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -745.074253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.074253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.074253 (E_RNA) where: Base-Base interactions energy: -504.791 where: short stacking energy: -224.149 Base-Backbone interact. energy: -0.407 local terms energy: -239.876491 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -63.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -710.972373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.972373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.972373 (E_RNA) where: Base-Base interactions energy: -483.916 where: short stacking energy: -220.887 Base-Backbone interact. energy: -0.113 local terms energy: -226.944095 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -70.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -665.725902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.725902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.725902 (E_RNA) where: Base-Base interactions energy: -452.723 where: short stacking energy: -200.896 Base-Backbone interact. energy: -1.180 local terms energy: -211.822594 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -57.408 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: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -633.814529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.814529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.814529 (E_RNA) where: Base-Base interactions energy: -422.453 where: short stacking energy: -201.711 Base-Backbone interact. energy: -2.644 local terms energy: -208.716665 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -555.422811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.422811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.422811 (E_RNA) where: Base-Base interactions energy: -380.172 where: short stacking energy: -141.500 Base-Backbone interact. energy: -0.276 local terms energy: -174.975182 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -27.236 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: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -422.958420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.958420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.958420 (E_RNA) where: Base-Base interactions energy: -271.967 where: short stacking energy: -120.450 Base-Backbone interact. energy: -1.246 local terms energy: -149.745260 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -13.259 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: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -215.915660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.915660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.915660 (E_RNA) where: Base-Base interactions energy: -77.262 where: short stacking energy: -76.094 Base-Backbone interact. energy: -0.633 local terms energy: -138.020893 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -7.647 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: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -845.548098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.548098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.548098 (E_RNA) where: Base-Base interactions energy: -602.724 where: short stacking energy: -239.231 Base-Backbone interact. energy: 0.098 local terms energy: -242.921617 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -72.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -828.791947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.791947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.791947 (E_RNA) where: Base-Base interactions energy: -596.384 where: short stacking energy: -231.367 Base-Backbone interact. energy: -0.880 local terms energy: -231.528171 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -62.239 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: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -780.605922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.605922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.605922 (E_RNA) where: Base-Base interactions energy: -540.785 where: short stacking energy: -233.580 Base-Backbone interact. energy: -0.893 local terms energy: -238.927763 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -72.315 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: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -755.906831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.906831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.906831 (E_RNA) where: Base-Base interactions energy: -509.435 where: short stacking energy: -227.875 Base-Backbone interact. energy: -1.223 local terms energy: -245.248524 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -63.879 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: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -701.628121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.628121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.628121 (E_RNA) where: Base-Base interactions energy: -475.281 where: short stacking energy: -223.204 Base-Backbone interact. energy: -0.462 local terms energy: -225.884914 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -62.529 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: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -624.001555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.001555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.001555 (E_RNA) where: Base-Base interactions energy: -426.765 where: short stacking energy: -182.956 Base-Backbone interact. energy: 1.241 local terms energy: -198.477725 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -40.817 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -42.280 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: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -661.300320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.300320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.300320 (E_RNA) where: Base-Base interactions energy: -459.874 where: short stacking energy: -201.064 Base-Backbone interact. energy: -1.398 local terms energy: -200.028516 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -57.883 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: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -537.654002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.654002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.654002 (E_RNA) where: Base-Base interactions energy: -357.022 where: short stacking energy: -153.437 Base-Backbone interact. energy: 0.483 local terms energy: -181.114670 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -31.977 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: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -415.894272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.894272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.894272 (E_RNA) where: Base-Base interactions energy: -264.598 where: short stacking energy: -147.132 Base-Backbone interact. energy: -0.308 local terms energy: -150.988050 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -198.709527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.709527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.709527 (E_RNA) where: Base-Base interactions energy: -71.365 where: short stacking energy: -65.008 Base-Backbone interact. energy: 5.750 local terms energy: -133.094216 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -0.080 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: 208 Temperature: 0.900000 Total energy: -844.570217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.570217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.570217 (E_RNA) where: Base-Base interactions energy: -580.089 where: short stacking energy: -233.181 Base-Backbone interact. energy: -0.762 local terms energy: -263.719236 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -40.769 tors. eta vs tors. theta energy: -77.795 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: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -819.219360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.219360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.219360 (E_RNA) where: Base-Base interactions energy: -584.210 where: short stacking energy: -223.508 Base-Backbone interact. energy: -0.954 local terms energy: -234.055572 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -59.772 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: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -780.159217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.159217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.159217 (E_RNA) where: Base-Base interactions energy: -540.142 where: short stacking energy: -243.300 Base-Backbone interact. energy: -1.187 local terms energy: -238.830820 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -66.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -759.443438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.443438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.443438 (E_RNA) where: Base-Base interactions energy: -509.386 where: short stacking energy: -229.461 Base-Backbone interact. energy: 1.397 local terms energy: -251.454787 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -55.587 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -69.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -712.881849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.881849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.881849 (E_RNA) where: Base-Base interactions energy: -476.031 where: short stacking energy: -203.960 Base-Backbone interact. energy: -0.130 local terms energy: -236.720060 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -57.860 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: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -642.537461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.537461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.537461 (E_RNA) where: Base-Base interactions energy: -431.097 where: short stacking energy: -195.330 Base-Backbone interact. energy: -0.450 local terms energy: -210.990684 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -58.987 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: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -592.905680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.905680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.905680 (E_RNA) where: Base-Base interactions energy: -414.723 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.813 local terms energy: -177.370425 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -40.519 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: 208 Temperature: 1.250000 Total energy: -614.341662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.341662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.341662 (E_RNA) where: Base-Base interactions energy: -417.339 where: short stacking energy: -191.837 Base-Backbone interact. energy: -2.569 local terms energy: -194.433711 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -419.270435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.270435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.270435 (E_RNA) where: Base-Base interactions energy: -265.629 where: short stacking energy: -131.930 Base-Backbone interact. energy: -0.199 local terms energy: -153.442761 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -25.621 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: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -213.741809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.741809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.741809 (E_RNA) where: Base-Base interactions energy: -83.315 where: short stacking energy: -69.270 Base-Backbone interact. energy: 0.731 local terms energy: -131.157364 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: 1.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -842.084106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.084106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.084106 (E_RNA) where: Base-Base interactions energy: -580.812 where: short stacking energy: -246.020 Base-Backbone interact. energy: -0.803 local terms energy: -260.469606 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -78.787 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: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -816.319279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.319279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.319279 (E_RNA) where: Base-Base interactions energy: -589.872 where: short stacking energy: -218.582 Base-Backbone interact. energy: -0.482 local terms energy: -225.964505 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -61.973 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: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -800.536872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.536872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.536872 (E_RNA) where: Base-Base interactions energy: -547.808 where: short stacking energy: -242.137 Base-Backbone interact. energy: -0.207 local terms energy: -252.521276 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -70.963 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: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -722.857102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.857102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.857102 (E_RNA) where: Base-Base interactions energy: -485.462 where: short stacking energy: -233.797 Base-Backbone interact. energy: -0.114 local terms energy: -237.281087 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -65.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -745.369049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.369049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.369049 (E_RNA) where: Base-Base interactions energy: -520.573 where: short stacking energy: -240.357 Base-Backbone interact. energy: 0.756 local terms energy: -225.552217 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -53.387 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -69.973 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: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -640.189308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.189308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.189308 (E_RNA) where: Base-Base interactions energy: -434.755 where: short stacking energy: -197.376 Base-Backbone interact. energy: -0.584 local terms energy: -204.850778 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -51.900 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: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -590.309770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.309770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.309770 (E_RNA) where: Base-Base interactions energy: -385.389 where: short stacking energy: -177.599 Base-Backbone interact. energy: -0.707 local terms energy: -204.213738 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -47.390 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: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -547.090403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.090403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.090403 (E_RNA) where: Base-Base interactions energy: -364.303 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.276 local terms energy: -182.512128 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -41.283 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: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -434.966849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.966849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.966849 (E_RNA) where: Base-Base interactions energy: -271.589 where: short stacking energy: -129.271 Base-Backbone interact. energy: -0.495 local terms energy: -162.881987 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -214.952229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.952229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.952229 (E_RNA) where: Base-Base interactions energy: -86.666 where: short stacking energy: -64.806 Base-Backbone interact. energy: -0.364 local terms energy: -127.921762 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: 6.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -825.608658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.608658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.608658 (E_RNA) where: Base-Base interactions energy: -579.939 where: short stacking energy: -214.624 Base-Backbone interact. energy: -0.853 local terms energy: -244.816303 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -62.481 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: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -852.674797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.674797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.674797 (E_RNA) where: Base-Base interactions energy: -608.347 where: short stacking energy: -249.776 Base-Backbone interact. energy: -0.940 local terms energy: -243.387762 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -54.959 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -75.076 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: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -737.275003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.275003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.275003 (E_RNA) where: Base-Base interactions energy: -486.302 where: short stacking energy: -233.250 Base-Backbone interact. energy: -0.054 local terms energy: -250.919297 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -65.798 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: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -775.687506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.687506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.687506 (E_RNA) where: Base-Base interactions energy: -537.725 where: short stacking energy: -235.463 Base-Backbone interact. energy: 0.152 local terms energy: -238.113975 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -71.554 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: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -761.540844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.540844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.540844 (E_RNA) where: Base-Base interactions energy: -541.005 where: short stacking energy: -230.293 Base-Backbone interact. energy: -0.334 local terms energy: -220.201399 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -63.697 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: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -655.965638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.965638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.965638 (E_RNA) where: Base-Base interactions energy: -471.200 where: short stacking energy: -188.991 Base-Backbone interact. energy: 0.020 local terms energy: -184.785269 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -21.381 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: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -550.629418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.629418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.629418 (E_RNA) where: Base-Base interactions energy: -376.243 where: short stacking energy: -167.530 Base-Backbone interact. energy: -1.105 local terms energy: -173.281273 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -574.798242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.798242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.798242 (E_RNA) where: Base-Base interactions energy: -379.411 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.398 local terms energy: -194.989697 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -41.998 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: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -417.973249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.973249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.973249 (E_RNA) where: Base-Base interactions energy: -246.067 where: short stacking energy: -120.248 Base-Backbone interact. energy: -0.532 local terms energy: -171.374030 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -23.643 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: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -222.526234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.526234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.526234 (E_RNA) where: Base-Base interactions energy: -91.156 where: short stacking energy: -71.731 Base-Backbone interact. energy: 1.787 local terms energy: -133.156729 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -54.558 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -1.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -843.492541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.492541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.492541 (E_RNA) where: Base-Base interactions energy: -584.619 where: short stacking energy: -230.953 Base-Backbone interact. energy: -0.019 local terms energy: -258.855367 where: bonds (distance) C4'-P energy: -51.464 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -38.377 tors. eta vs tors. theta energy: -68.125 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: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -837.565970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.565970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.565970 (E_RNA) where: Base-Base interactions energy: -590.156 where: short stacking energy: -238.847 Base-Backbone interact. energy: 1.218 local terms energy: -248.627612 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -53.511 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -71.046 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: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -740.180322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.180322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.180322 (E_RNA) where: Base-Base interactions energy: -500.759 where: short stacking energy: -226.245 Base-Backbone interact. energy: 0.935 local terms energy: -240.356424 where: bonds (distance) C4'-P energy: -48.447 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -69.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -777.631246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.631246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.631246 (E_RNA) where: Base-Base interactions energy: -537.555 where: short stacking energy: -218.579 Base-Backbone interact. energy: -0.159 local terms energy: -239.917460 where: bonds (distance) C4'-P energy: -53.533 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -54.885 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: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -736.862485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.862485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.862485 (E_RNA) where: Base-Base interactions energy: -511.708 where: short stacking energy: -215.646 Base-Backbone interact. energy: -1.133 local terms energy: -224.021621 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -56.349 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: 211 Temperature: 1.150000 Total energy: -636.288664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.288664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.288664 (E_RNA) where: Base-Base interactions energy: -429.305 where: short stacking energy: -193.166 Base-Backbone interact. energy: -0.366 local terms energy: -206.618007 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -536.946378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.946378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.946378 (E_RNA) where: Base-Base interactions energy: -355.962 where: short stacking energy: -157.546 Base-Backbone interact. energy: 0.975 local terms energy: -181.959332 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -550.300232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.300232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.300232 (E_RNA) where: Base-Base interactions energy: -376.388 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.739 local terms energy: -173.173892 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -40.314 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: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -438.391475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.391475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.391475 (E_RNA) where: Base-Base interactions energy: -270.944 where: short stacking energy: -117.668 Base-Backbone interact. energy: 0.571 local terms energy: -168.018281 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -200.656712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.656712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.656712 (E_RNA) where: Base-Base interactions energy: -66.387 where: short stacking energy: -55.988 Base-Backbone interact. energy: 0.778 local terms energy: -135.047507 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -0.398 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: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -846.486150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.486150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.486150 (E_RNA) where: Base-Base interactions energy: -584.012 where: short stacking energy: -243.369 Base-Backbone interact. energy: 2.015 local terms energy: -264.488551 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -57.149 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -77.872 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: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -832.340165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.340165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.340165 (E_RNA) where: Base-Base interactions energy: -594.831 where: short stacking energy: -237.256 Base-Backbone interact. energy: -1.023 local terms energy: -236.486030 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -68.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -791.415497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.415497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.415497 (E_RNA) where: Base-Base interactions energy: -554.426 where: short stacking energy: -229.724 Base-Backbone interact. energy: -0.250 local terms energy: -236.739703 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -62.025 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: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -721.144218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.144218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.144218 (E_RNA) where: Base-Base interactions energy: -493.467 where: short stacking energy: -226.632 Base-Backbone interact. energy: 2.238 local terms energy: -229.914714 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -62.457 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: 212 Temperature: 1.100000 Total energy: -757.136174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.136174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.136174 (E_RNA) where: Base-Base interactions energy: -525.063 where: short stacking energy: -225.957 Base-Backbone interact. energy: 0.414 local terms energy: -232.486951 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -65.673 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: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -660.141111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.141111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.141111 (E_RNA) where: Base-Base interactions energy: -465.817 where: short stacking energy: -197.773 Base-Backbone interact. energy: -1.291 local terms energy: -193.033505 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -572.251215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.251215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.251215 (E_RNA) where: Base-Base interactions energy: -382.368 where: short stacking energy: -157.317 Base-Backbone interact. energy: -0.722 local terms energy: -189.161595 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -38.158 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: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -536.435317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.435317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.435317 (E_RNA) where: Base-Base interactions energy: -352.376 where: short stacking energy: -148.196 Base-Backbone interact. energy: -1.190 local terms energy: -182.868704 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -406.124933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.124933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.124933 (E_RNA) where: Base-Base interactions energy: -252.522 where: short stacking energy: -123.204 Base-Backbone interact. energy: -1.943 local terms energy: -151.659594 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -24.283 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: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -222.514333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.514333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.514333 (E_RNA) where: Base-Base interactions energy: -82.385 where: short stacking energy: -73.241 Base-Backbone interact. energy: -0.168 local terms energy: -139.961618 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -5.348 tors. eta vs tors. theta energy: -10.626 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: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -838.325261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.325261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.325261 (E_RNA) where: Base-Base interactions energy: -579.403 where: short stacking energy: -244.296 Base-Backbone interact. energy: -0.729 local terms energy: -258.193064 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -52.429 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -74.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -796.734278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.734278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.734278 (E_RNA) where: Base-Base interactions energy: -555.135 where: short stacking energy: -244.182 Base-Backbone interact. energy: -0.669 local terms energy: -240.930214 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -42.455 tors. eta vs tors. theta energy: -60.977 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: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -797.433631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.433631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.433631 (E_RNA) where: Base-Base interactions energy: -572.052 where: short stacking energy: -216.038 Base-Backbone interact. energy: -0.850 local terms energy: -224.531036 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -40.027 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -61.585 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: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -730.227003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.227003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.227003 (E_RNA) where: Base-Base interactions energy: -504.264 where: short stacking energy: -240.368 Base-Backbone interact. energy: -0.337 local terms energy: -225.626482 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -62.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -758.002520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.002520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.002520 (E_RNA) where: Base-Base interactions energy: -527.746 where: short stacking energy: -233.411 Base-Backbone interact. energy: -0.757 local terms energy: -229.500118 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -67.340 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: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -660.248255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.248255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.248255 (E_RNA) where: Base-Base interactions energy: -468.349 where: short stacking energy: -192.876 Base-Backbone interact. energy: -0.924 local terms energy: -190.975279 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -43.235 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: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -588.120222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.120222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.120222 (E_RNA) where: Base-Base interactions energy: -375.199 where: short stacking energy: -161.909 Base-Backbone interact. energy: -0.460 local terms energy: -212.461580 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -44.389 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: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -523.544869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.544869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.544869 (E_RNA) where: Base-Base interactions energy: -341.647 where: short stacking energy: -165.786 Base-Backbone interact. energy: 4.069 local terms energy: -185.966779 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -23.255 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: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -441.586401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.586401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.586401 (E_RNA) where: Base-Base interactions energy: -272.490 where: short stacking energy: -134.528 Base-Backbone interact. energy: 2.452 local terms energy: -171.547447 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -213.852235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.852235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.852235 (E_RNA) where: Base-Base interactions energy: -73.093 where: short stacking energy: -65.539 Base-Backbone interact. energy: 0.938 local terms energy: -141.696368 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: 3.279 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: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -838.250687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.250687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.250687 (E_RNA) where: Base-Base interactions energy: -605.592 where: short stacking energy: -238.984 Base-Backbone interact. energy: -1.010 local terms energy: -231.649620 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -74.812 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: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -800.759219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.759219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.759219 (E_RNA) where: Base-Base interactions energy: -578.057 where: short stacking energy: -237.761 Base-Backbone interact. energy: -0.529 local terms energy: -222.172974 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -56.598 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: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -747.089844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.089844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.089844 (E_RNA) where: Base-Base interactions energy: -504.837 where: short stacking energy: -230.146 Base-Backbone interact. energy: 1.119 local terms energy: -243.371598 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -56.734 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -67.854 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: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -780.552059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.552059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.552059 (E_RNA) where: Base-Base interactions energy: -564.241 where: short stacking energy: -214.357 Base-Backbone interact. energy: -0.612 local terms energy: -215.698988 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -57.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -760.112444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.112444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.112444 (E_RNA) where: Base-Base interactions energy: -536.144 where: short stacking energy: -233.457 Base-Backbone interact. energy: -0.953 local terms energy: -223.015015 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -69.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -647.675956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.675956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.675956 (E_RNA) where: Base-Base interactions energy: -436.665 where: short stacking energy: -182.361 Base-Backbone interact. energy: -0.438 local terms energy: -210.573621 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -56.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -552.404091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.404091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.404091 (E_RNA) where: Base-Base interactions energy: -355.675 where: short stacking energy: -166.170 Base-Backbone interact. energy: 0.538 local terms energy: -197.267399 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -23.271 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: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -568.699419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.699419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.699419 (E_RNA) where: Base-Base interactions energy: -387.218 where: short stacking energy: -151.590 Base-Backbone interact. energy: -0.299 local terms energy: -181.182888 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -34.661 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: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -449.722643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.722643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.722643 (E_RNA) where: Base-Base interactions energy: -280.051 where: short stacking energy: -130.444 Base-Backbone interact. energy: -0.782 local terms energy: -168.890003 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -27.064 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: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -208.993800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.993800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.993800 (E_RNA) where: Base-Base interactions energy: -68.513 where: short stacking energy: -57.342 Base-Backbone interact. energy: -2.592 local terms energy: -137.888446 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -3.101 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: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -842.273926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.273926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.273926 (E_RNA) where: Base-Base interactions energy: -581.747 where: short stacking energy: -233.916 Base-Backbone interact. energy: -0.492 local terms energy: -260.035065 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -76.721 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: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -803.121123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.121123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.121123 (E_RNA) where: Base-Base interactions energy: -572.545 where: short stacking energy: -218.584 Base-Backbone interact. energy: -0.665 local terms energy: -229.911363 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -59.470 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: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -745.951013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.951013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.951013 (E_RNA) where: Base-Base interactions energy: -524.500 where: short stacking energy: -234.491 Base-Backbone interact. energy: -0.684 local terms energy: -220.766487 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -69.755 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: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -778.484499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.484499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.484499 (E_RNA) where: Base-Base interactions energy: -562.383 where: short stacking energy: -211.837 Base-Backbone interact. energy: -1.735 local terms energy: -214.366230 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -61.808 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: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -754.834275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.834275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.834275 (E_RNA) where: Base-Base interactions energy: -515.567 where: short stacking energy: -214.508 Base-Backbone interact. energy: -0.549 local terms energy: -238.718111 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -65.156 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: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -672.257209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.257209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.257209 (E_RNA) where: Base-Base interactions energy: -473.542 where: short stacking energy: -193.729 Base-Backbone interact. energy: -0.881 local terms energy: -197.834064 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -48.651 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: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -566.724718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.724718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.724718 (E_RNA) where: Base-Base interactions energy: -354.844 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.625 local terms energy: -211.255853 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -37.265 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: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -625.736293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.736293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.736293 (E_RNA) where: Base-Base interactions energy: -416.437 where: short stacking energy: -175.851 Base-Backbone interact. energy: -0.434 local terms energy: -208.865637 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -48.246 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: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -435.242318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.242318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.242318 (E_RNA) where: Base-Base interactions energy: -283.042 where: short stacking energy: -143.014 Base-Backbone interact. energy: -0.071 local terms energy: -152.129203 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -28.228 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: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -211.768832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.768832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.768832 (E_RNA) where: Base-Base interactions energy: -77.781 where: short stacking energy: -78.087 Base-Backbone interact. energy: -0.289 local terms energy: -133.698877 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -0.494 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: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -850.074155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.074155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.074155 (E_RNA) where: Base-Base interactions energy: -595.077 where: short stacking energy: -241.603 Base-Backbone interact. energy: -1.064 local terms energy: -253.932562 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -81.295 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: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -781.178891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.178891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.178891 (E_RNA) where: Base-Base interactions energy: -548.047 where: short stacking energy: -227.915 Base-Backbone interact. energy: -1.126 local terms energy: -232.005406 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -54.334 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -56.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -784.369455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.369455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.369455 (E_RNA) where: Base-Base interactions energy: -564.172 where: short stacking energy: -208.668 Base-Backbone interact. energy: 0.636 local terms energy: -220.833300 where: bonds (distance) C4'-P energy: -49.953 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -55.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -763.991598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.991598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.991598 (E_RNA) where: Base-Base interactions energy: -511.487 where: short stacking energy: -236.080 Base-Backbone interact. energy: 0.455 local terms energy: -252.959689 where: bonds (distance) C4'-P energy: -52.063 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -51.207 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -71.604 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: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -745.609061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.609061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.609061 (E_RNA) where: Base-Base interactions energy: -513.326 where: short stacking energy: -216.437 Base-Backbone interact. energy: 1.471 local terms energy: -233.753894 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -66.109 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: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -672.620882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.620882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.620882 (E_RNA) where: Base-Base interactions energy: -461.481 where: short stacking energy: -198.627 Base-Backbone interact. energy: 0.092 local terms energy: -211.232141 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -609.411446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.411446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.411446 (E_RNA) where: Base-Base interactions energy: -417.343 where: short stacking energy: -172.789 Base-Backbone interact. energy: 1.012 local terms energy: -193.080122 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -47.735 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: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -567.623459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.623459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.623459 (E_RNA) where: Base-Base interactions energy: -368.074 where: short stacking energy: -176.882 Base-Backbone interact. energy: 0.927 local terms energy: -200.476487 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -44.138 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: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -434.966484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.966484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.966484 (E_RNA) where: Base-Base interactions energy: -269.538 where: short stacking energy: -124.651 Base-Backbone interact. energy: -2.113 local terms energy: -163.314924 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -24.031 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: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -204.938863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.938863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.938863 (E_RNA) where: Base-Base interactions energy: -77.332 where: short stacking energy: -68.496 Base-Backbone interact. energy: 7.167 local terms energy: -134.773421 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: 1.367 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: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -847.010312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.010312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.010312 (E_RNA) where: Base-Base interactions energy: -600.909 where: short stacking energy: -248.144 Base-Backbone interact. energy: 0.437 local terms energy: -246.537797 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -75.339 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: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -805.220962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.220962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.220962 (E_RNA) where: Base-Base interactions energy: -573.408 where: short stacking energy: -219.388 Base-Backbone interact. energy: -1.411 local terms energy: -230.401597 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -61.188 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: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -795.351863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.351863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.351863 (E_RNA) where: Base-Base interactions energy: -558.600 where: short stacking energy: -245.971 Base-Backbone interact. energy: 0.387 local terms energy: -237.138952 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -54.411 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -65.554 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: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -772.588441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.588441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.588441 (E_RNA) where: Base-Base interactions energy: -525.588 where: short stacking energy: -233.304 Base-Backbone interact. energy: -0.288 local terms energy: -246.713380 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -71.349 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: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -718.613822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.613822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.613822 (E_RNA) where: Base-Base interactions energy: -479.025 where: short stacking energy: -215.071 Base-Backbone interact. energy: 0.505 local terms energy: -240.094150 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -64.564 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: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -674.581123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.581123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.581123 (E_RNA) where: Base-Base interactions energy: -452.271 where: short stacking energy: -188.186 Base-Backbone interact. energy: -0.950 local terms energy: -221.360612 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -44.572 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: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -507.114328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.114328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.114328 (E_RNA) where: Base-Base interactions energy: -336.244 where: short stacking energy: -143.559 Base-Backbone interact. energy: -0.928 local terms energy: -169.942068 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -31.428 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: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -598.989802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.989802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.989802 (E_RNA) where: Base-Base interactions energy: -407.821 where: short stacking energy: -188.196 Base-Backbone interact. energy: 1.001 local terms energy: -192.170227 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -30.838 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: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -434.728453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.728453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.728453 (E_RNA) where: Base-Base interactions energy: -282.022 where: short stacking energy: -121.456 Base-Backbone interact. energy: -2.075 local terms energy: -150.631636 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -11.235 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: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -201.616635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.616635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.616635 (E_RNA) where: Base-Base interactions energy: -63.605 where: short stacking energy: -52.487 Base-Backbone interact. energy: -0.145 local terms energy: -137.866276 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -0.430 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: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -838.906394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.906394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.906394 (E_RNA) where: Base-Base interactions energy: -597.063 where: short stacking energy: -251.859 Base-Backbone interact. energy: 0.844 local terms energy: -242.688148 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -76.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -799.453274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.453274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.453274 (E_RNA) where: Base-Base interactions energy: -565.056 where: short stacking energy: -222.125 Base-Backbone interact. energy: -1.104 local terms energy: -233.293523 where: bonds (distance) C4'-P energy: -49.617 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -60.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -784.108321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.108321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.108321 (E_RNA) where: Base-Base interactions energy: -545.003 where: short stacking energy: -238.601 Base-Backbone interact. energy: 1.343 local terms energy: -240.448916 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -51.919 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -70.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -751.447477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.447477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.447477 (E_RNA) where: Base-Base interactions energy: -509.772 where: short stacking energy: -230.482 Base-Backbone interact. energy: 0.789 local terms energy: -242.464556 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -38.436 tors. eta vs tors. theta energy: -66.696 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: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -699.543655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.543655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.543655 (E_RNA) where: Base-Base interactions energy: -488.708 where: short stacking energy: -208.177 Base-Backbone interact. energy: 1.431 local terms energy: -212.267123 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -54.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -695.046540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.046540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.046540 (E_RNA) where: Base-Base interactions energy: -469.180 where: short stacking energy: -206.305 Base-Backbone interact. energy: -0.160 local terms energy: -225.706332 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -63.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -579.194073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.194073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.194073 (E_RNA) where: Base-Base interactions energy: -399.208 where: short stacking energy: -178.854 Base-Backbone interact. energy: -0.122 local terms energy: -179.863239 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -548.191682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.191682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.191682 (E_RNA) where: Base-Base interactions energy: -355.446 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.810 local terms energy: -191.936117 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -403.514848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.514848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.514848 (E_RNA) where: Base-Base interactions energy: -243.795 where: short stacking energy: -105.716 Base-Backbone interact. energy: 1.844 local terms energy: -161.564686 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -14.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -235.884906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.884906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.884906 (E_RNA) where: Base-Base interactions energy: -101.044 where: short stacking energy: -64.688 Base-Backbone interact. energy: -0.953 local terms energy: -133.887766 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: 3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -850.859099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.859099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.859099 (E_RNA) where: Base-Base interactions energy: -607.234 where: short stacking energy: -246.528 Base-Backbone interact. energy: -0.971 local terms energy: -242.654437 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -76.126 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: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -790.670773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.670773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.670773 (E_RNA) where: Base-Base interactions energy: -554.624 where: short stacking energy: -216.048 Base-Backbone interact. energy: 0.650 local terms energy: -236.696725 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -55.025 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -60.884 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: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -785.254183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.254183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.254183 (E_RNA) where: Base-Base interactions energy: -543.280 where: short stacking energy: -232.593 Base-Backbone interact. energy: -0.334 local terms energy: -241.640341 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -50.416 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -64.904 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: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -767.133008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.133008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.133008 (E_RNA) where: Base-Base interactions energy: -524.975 where: short stacking energy: -224.921 Base-Backbone interact. energy: -0.317 local terms energy: -241.840621 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -52.520 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -66.562 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: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -706.663487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.663487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.663487 (E_RNA) where: Base-Base interactions energy: -492.241 where: short stacking energy: -192.889 Base-Backbone interact. energy: 0.188 local terms energy: -214.610295 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -56.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -670.549717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.549717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.549717 (E_RNA) where: Base-Base interactions energy: -459.835 where: short stacking energy: -205.943 Base-Backbone interact. energy: -1.064 local terms energy: -209.650600 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -47.133 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: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -583.562160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.562160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.562160 (E_RNA) where: Base-Base interactions energy: -376.623 where: short stacking energy: -186.548 Base-Backbone interact. energy: -1.554 local terms energy: -205.385164 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -44.509 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: 219 Temperature: 1.250000 Total energy: -562.222463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.222463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.222463 (E_RNA) where: Base-Base interactions energy: -366.569 where: short stacking energy: -153.566 Base-Backbone interact. energy: -0.694 local terms energy: -194.959822 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -41.842 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: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -433.899787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.899787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.899787 (E_RNA) where: Base-Base interactions energy: -256.235 where: short stacking energy: -125.347 Base-Backbone interact. energy: -0.631 local terms energy: -177.033311 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -260.758405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.758405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.758405 (E_RNA) where: Base-Base interactions energy: -126.534 where: short stacking energy: -89.649 Base-Backbone interact. energy: -1.150 local terms energy: -133.074594 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -5.018 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: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -860.498508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.498508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.498508 (E_RNA) where: Base-Base interactions energy: -596.173 where: short stacking energy: -256.758 Base-Backbone interact. energy: -0.660 local terms energy: -263.665478 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -56.783 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -74.280 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: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -799.003134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.003134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.003134 (E_RNA) where: Base-Base interactions energy: -564.356 where: short stacking energy: -219.742 Base-Backbone interact. energy: -1.124 local terms energy: -233.522659 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -64.932 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: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -779.316649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.316649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.316649 (E_RNA) where: Base-Base interactions energy: -528.229 where: short stacking energy: -232.015 Base-Backbone interact. energy: -1.061 local terms energy: -250.026234 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -55.024 flat angles P-C4'-P energy: -38.874 tors. eta vs tors. theta energy: -62.468 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: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -774.730417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.730417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.730417 (E_RNA) where: Base-Base interactions energy: -548.375 where: short stacking energy: -228.376 Base-Backbone interact. energy: -0.404 local terms energy: -225.951447 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -61.878 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: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -700.784395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.784395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.784395 (E_RNA) where: Base-Base interactions energy: -483.106 where: short stacking energy: -207.495 Base-Backbone interact. energy: -0.751 local terms energy: -216.927687 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -52.991 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: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -683.164434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.164434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.164434 (E_RNA) where: Base-Base interactions energy: -467.394 where: short stacking energy: -192.398 Base-Backbone interact. energy: -0.745 local terms energy: -215.024803 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -53.789 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: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -569.844945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.844945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.844945 (E_RNA) where: Base-Base interactions energy: -384.266 where: short stacking energy: -173.205 Base-Backbone interact. energy: -1.743 local terms energy: -183.835765 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -499.742737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.742737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.742737 (E_RNA) where: Base-Base interactions energy: -322.349 where: short stacking energy: -116.632 Base-Backbone interact. energy: -1.776 local terms energy: -175.617500 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -427.685559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.685559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.685559 (E_RNA) where: Base-Base interactions energy: -261.400 where: short stacking energy: -122.487 Base-Backbone interact. energy: 0.452 local terms energy: -166.737027 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -24.325 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: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -238.998328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.998328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.998328 (E_RNA) where: Base-Base interactions energy: -96.745 where: short stacking energy: -71.277 Base-Backbone interact. energy: -1.829 local terms energy: -140.424174 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: 3.549 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: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -858.363207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.363207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.363207 (E_RNA) where: Base-Base interactions energy: -601.029 where: short stacking energy: -253.787 Base-Backbone interact. energy: -1.151 local terms energy: -256.183612 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -54.569 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -76.828 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: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -781.092472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.092472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.092472 (E_RNA) where: Base-Base interactions energy: -532.695 where: short stacking energy: -230.824 Base-Backbone interact. energy: -0.091 local terms energy: -248.306082 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -52.817 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -73.343 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: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -788.467198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.467198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.467198 (E_RNA) where: Base-Base interactions energy: -546.379 where: short stacking energy: -209.721 Base-Backbone interact. energy: -1.264 local terms energy: -240.824505 where: bonds (distance) C4'-P energy: -53.918 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -62.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -757.101271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.101271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.101271 (E_RNA) where: Base-Base interactions energy: -518.494 where: short stacking energy: -217.580 Base-Backbone interact. energy: -0.327 local terms energy: -238.279923 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -59.769 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: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -704.495240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.495240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.495240 (E_RNA) where: Base-Base interactions energy: -480.676 where: short stacking energy: -206.818 Base-Backbone interact. energy: -0.496 local terms energy: -223.322517 where: bonds (distance) C4'-P energy: -47.462 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -59.344 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: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -691.491062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.491062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.491062 (E_RNA) where: Base-Base interactions energy: -470.598 where: short stacking energy: -206.711 Base-Backbone interact. energy: -0.987 local terms energy: -219.906205 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -61.920 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: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -603.651795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.651795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.651795 (E_RNA) where: Base-Base interactions energy: -414.226 where: short stacking energy: -192.558 Base-Backbone interact. energy: -0.248 local terms energy: -189.177879 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -53.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -484.466462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.466462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.466462 (E_RNA) where: Base-Base interactions energy: -306.438 where: short stacking energy: -141.179 Base-Backbone interact. energy: 0.080 local terms energy: -178.108512 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -35.992 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: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -407.308904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.308904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.308904 (E_RNA) where: Base-Base interactions energy: -247.933 where: short stacking energy: -122.742 Base-Backbone interact. energy: -0.627 local terms energy: -158.748087 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -15.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -240.034978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.034978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.034978 (E_RNA) where: Base-Base interactions energy: -108.759 where: short stacking energy: -93.971 Base-Backbone interact. energy: -0.447 local terms energy: -130.829661 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -0.781 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: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -853.672874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.672874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.672874 (E_RNA) where: Base-Base interactions energy: -599.074 where: short stacking energy: -256.313 Base-Backbone interact. energy: -0.323 local terms energy: -254.276430 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -53.834 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -78.260 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: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -798.674192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.674192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.674192 (E_RNA) where: Base-Base interactions energy: -525.394 where: short stacking energy: -226.093 Base-Backbone interact. energy: -0.339 local terms energy: -272.941003 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -53.723 flat angles C4'-P-C4' energy: -57.649 flat angles P-C4'-P energy: -40.723 tors. eta vs tors. theta energy: -71.143 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: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -779.369990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.369990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.369990 (E_RNA) where: Base-Base interactions energy: -543.548 where: short stacking energy: -216.314 Base-Backbone interact. energy: 0.733 local terms energy: -236.555174 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -61.928 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: 222 Temperature: 1.050000 Total energy: -765.502223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.502223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.502223 (E_RNA) where: Base-Base interactions energy: -535.253 where: short stacking energy: -232.394 Base-Backbone interact. energy: -0.773 local terms energy: -229.476336 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -66.581 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: 222 Temperature: 1.100000 Total energy: -680.600277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.600277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.600277 (E_RNA) where: Base-Base interactions energy: -477.685 where: short stacking energy: -193.074 Base-Backbone interact. energy: 0.086 local terms energy: -203.001234 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -35.355 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: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -703.940084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.940084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.940084 (E_RNA) where: Base-Base interactions energy: -480.892 where: short stacking energy: -212.629 Base-Backbone interact. energy: -0.578 local terms energy: -222.470446 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -59.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -592.354479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.354479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.354479 (E_RNA) where: Base-Base interactions energy: -392.959 where: short stacking energy: -179.692 Base-Backbone interact. energy: -0.473 local terms energy: -198.922846 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -50.967 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: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -405.500279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.500279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.500279 (E_RNA) where: Base-Base interactions energy: -250.320 where: short stacking energy: -129.368 Base-Backbone interact. energy: -0.795 local terms energy: -154.385050 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -24.079 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: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -383.739088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.739088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.739088 (E_RNA) where: Base-Base interactions energy: -215.440 where: short stacking energy: -102.582 Base-Backbone interact. energy: -0.089 local terms energy: -168.210399 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -19.039 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: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -212.060032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.060032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.060032 (E_RNA) where: Base-Base interactions energy: -90.495 where: short stacking energy: -64.929 Base-Backbone interact. energy: -0.079 local terms energy: -121.485754 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: 3.027 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: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -854.053399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.053399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.053399 (E_RNA) where: Base-Base interactions energy: -595.111 where: short stacking energy: -248.694 Base-Backbone interact. energy: -0.379 local terms energy: -258.563768 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -72.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -822.695666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.695666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.695666 (E_RNA) where: Base-Base interactions energy: -574.985 where: short stacking energy: -261.068 Base-Backbone interact. energy: -0.579 local terms energy: -247.132030 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -36.647 tors. eta vs tors. theta energy: -72.392 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: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -795.121742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.121742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.121742 (E_RNA) where: Base-Base interactions energy: -566.329 where: short stacking energy: -226.817 Base-Backbone interact. energy: -1.596 local terms energy: -227.196588 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -66.622 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: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -769.917636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.917636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.917636 (E_RNA) where: Base-Base interactions energy: -537.651 where: short stacking energy: -226.380 Base-Backbone interact. energy: -1.515 local terms energy: -230.752043 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -57.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -699.152836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.152836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.152836 (E_RNA) where: Base-Base interactions energy: -485.042 where: short stacking energy: -213.210 Base-Backbone interact. energy: -1.008 local terms energy: -213.103240 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -43.013 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: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -729.598844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.598844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.598844 (E_RNA) where: Base-Base interactions energy: -493.544 where: short stacking energy: -221.173 Base-Backbone interact. energy: -1.375 local terms energy: -234.680658 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -68.043 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: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -609.958390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.958390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.958390 (E_RNA) where: Base-Base interactions energy: -390.937 where: short stacking energy: -183.117 Base-Backbone interact. energy: 0.804 local terms energy: -219.824828 where: bonds (distance) C4'-P energy: -48.940 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -47.726 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: 223 Temperature: 1.250000 Total energy: -430.973507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.973507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.973507 (E_RNA) where: Base-Base interactions energy: -252.582 where: short stacking energy: -122.343 Base-Backbone interact. energy: -1.431 local terms energy: -176.960035 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -21.360 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: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -454.011517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.011517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.011517 (E_RNA) where: Base-Base interactions energy: -301.551 where: short stacking energy: -137.257 Base-Backbone interact. energy: 3.224 local terms energy: -155.684827 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -28.183 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: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -201.527115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.527115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.527115 (E_RNA) where: Base-Base interactions energy: -63.303 where: short stacking energy: -61.033 Base-Backbone interact. energy: -1.320 local terms energy: -136.903523 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -0.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -851.952030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.952030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.952030 (E_RNA) where: Base-Base interactions energy: -592.961 where: short stacking energy: -241.389 Base-Backbone interact. energy: -1.389 local terms energy: -257.601755 where: bonds (distance) C4'-P energy: -49.090 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -76.690 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: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -838.302739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.302739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.302739 (E_RNA) where: Base-Base interactions energy: -584.221 where: short stacking energy: -245.849 Base-Backbone interact. energy: 0.470 local terms energy: -254.551858 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -52.580 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -71.433 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: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -793.567875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.567875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.567875 (E_RNA) where: Base-Base interactions energy: -554.441 where: short stacking energy: -230.185 Base-Backbone interact. energy: -0.041 local terms energy: -239.085446 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -64.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -772.656086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.656086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.656086 (E_RNA) where: Base-Base interactions energy: -542.802 where: short stacking energy: -217.572 Base-Backbone interact. energy: -1.379 local terms energy: -228.474813 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -38.141 tors. eta vs tors. theta energy: -57.585 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: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -721.238520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.238520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.238520 (E_RNA) where: Base-Base interactions energy: -477.362 where: short stacking energy: -221.061 Base-Backbone interact. energy: -0.470 local terms energy: -243.406681 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -62.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -676.126061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.126061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.126061 (E_RNA) where: Base-Base interactions energy: -475.689 where: short stacking energy: -196.612 Base-Backbone interact. energy: -0.720 local terms energy: -199.717620 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -42.902 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: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -613.216103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.216103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.216103 (E_RNA) where: Base-Base interactions energy: -418.149 where: short stacking energy: -189.055 Base-Backbone interact. energy: -0.583 local terms energy: -194.484036 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -45.403 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: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -484.805034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.805034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.805034 (E_RNA) where: Base-Base interactions energy: -305.535 where: short stacking energy: -147.814 Base-Backbone interact. energy: -3.248 local terms energy: -176.021210 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -30.338 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: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -480.951259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.951259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.951259 (E_RNA) where: Base-Base interactions energy: -300.873 where: short stacking energy: -121.838 Base-Backbone interact. energy: 0.270 local terms energy: -180.348165 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -27.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -224.158137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.158137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.158137 (E_RNA) where: Base-Base interactions energy: -91.810 where: short stacking energy: -80.925 Base-Backbone interact. energy: 4.070 local terms energy: -136.418104 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: 1.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -848.551049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.551049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.551049 (E_RNA) where: Base-Base interactions energy: -585.961 where: short stacking energy: -243.599 Base-Backbone interact. energy: -1.745 local terms energy: -260.845353 where: bonds (distance) C4'-P energy: -52.142 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -74.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -819.932007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.932007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.932007 (E_RNA) where: Base-Base interactions energy: -574.015 where: short stacking energy: -238.105 Base-Backbone interact. energy: -0.886 local terms energy: -245.030731 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -71.358 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: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -784.140899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.140899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.140899 (E_RNA) where: Base-Base interactions energy: -542.217 where: short stacking energy: -231.900 Base-Backbone interact. energy: -0.699 local terms energy: -241.225082 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -54.836 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -61.127 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: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -768.219564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.219564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.219564 (E_RNA) where: Base-Base interactions energy: -544.173 where: short stacking energy: -213.342 Base-Backbone interact. energy: -0.999 local terms energy: -223.047211 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -40.407 tors. eta vs tors. theta energy: -56.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -722.841304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.841304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.841304 (E_RNA) where: Base-Base interactions energy: -481.682 where: short stacking energy: -231.639 Base-Backbone interact. energy: 0.014 local terms energy: -241.173007 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -54.811 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -70.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -671.067250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.067250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.067250 (E_RNA) where: Base-Base interactions energy: -458.878 where: short stacking energy: -184.350 Base-Backbone interact. energy: 4.363 local terms energy: -216.552429 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -46.447 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: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -585.488273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.488273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.488273 (E_RNA) where: Base-Base interactions energy: -381.066 where: short stacking energy: -163.317 Base-Backbone interact. energy: -1.645 local terms energy: -202.777360 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -52.320 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -41.166 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: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -459.383990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.383990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.383990 (E_RNA) where: Base-Base interactions energy: -286.781 where: short stacking energy: -132.999 Base-Backbone interact. energy: -0.515 local terms energy: -172.087750 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -24.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -482.672747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.672747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.672747 (E_RNA) where: Base-Base interactions energy: -307.094 where: short stacking energy: -154.723 Base-Backbone interact. energy: -0.569 local terms energy: -175.010280 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -49.600 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: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -215.369263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.369263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.369263 (E_RNA) where: Base-Base interactions energy: -78.525 where: short stacking energy: -72.245 Base-Backbone interact. energy: -0.166 local terms energy: -136.678206 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -11.463 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: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -837.326711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.326711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.326711 (E_RNA) where: Base-Base interactions energy: -590.527 where: short stacking energy: -253.685 Base-Backbone interact. energy: -1.258 local terms energy: -245.542074 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -72.940 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: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -846.872447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.872447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.872447 (E_RNA) where: Base-Base interactions energy: -587.670 where: short stacking energy: -250.422 Base-Backbone interact. energy: -1.142 local terms energy: -258.060030 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -52.299 flat angles C4'-P-C4' energy: -55.999 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -74.699 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: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -775.744370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.744370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.744370 (E_RNA) where: Base-Base interactions energy: -539.188 where: short stacking energy: -213.882 Base-Backbone interact. energy: -1.416 local terms energy: -235.140844 where: bonds (distance) C4'-P energy: -49.238 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -59.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -744.007513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.007513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.007513 (E_RNA) where: Base-Base interactions energy: -520.653 where: short stacking energy: -211.604 Base-Backbone interact. energy: -1.672 local terms energy: -221.682792 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -49.054 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -58.853 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: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -715.577037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.577037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.577037 (E_RNA) where: Base-Base interactions energy: -496.601 where: short stacking energy: -230.594 Base-Backbone interact. energy: -0.723 local terms energy: -218.253595 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -61.344 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: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -688.032628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.032628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.032628 (E_RNA) where: Base-Base interactions energy: -504.792 where: short stacking energy: -210.707 Base-Backbone interact. energy: 1.107 local terms energy: -184.347740 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -585.568711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.568711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.568711 (E_RNA) where: Base-Base interactions energy: -384.100 where: short stacking energy: -170.968 Base-Backbone interact. energy: -1.815 local terms energy: -199.653846 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -444.627049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.627049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.627049 (E_RNA) where: Base-Base interactions energy: -276.936 where: short stacking energy: -139.777 Base-Backbone interact. energy: 1.725 local terms energy: -169.415245 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -33.964 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: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -476.190232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.190232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.190232 (E_RNA) where: Base-Base interactions energy: -287.013 where: short stacking energy: -129.136 Base-Backbone interact. energy: 1.877 local terms energy: -191.054875 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -34.787 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: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -201.048327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.048327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.048327 (E_RNA) where: Base-Base interactions energy: -81.302 where: short stacking energy: -61.931 Base-Backbone interact. energy: 1.840 local terms energy: -121.586967 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: 1.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -819.992500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.992500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.992500 (E_RNA) where: Base-Base interactions energy: -567.398 where: short stacking energy: -229.131 Base-Backbone interact. energy: -1.491 local terms energy: -251.103437 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -69.616 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: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -851.008776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.008776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.008776 (E_RNA) where: Base-Base interactions energy: -599.312 where: short stacking energy: -247.225 Base-Backbone interact. energy: -1.560 local terms energy: -250.137080 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -52.317 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -72.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -777.052101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.052101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.052101 (E_RNA) where: Base-Base interactions energy: -534.843 where: short stacking energy: -214.824 Base-Backbone interact. energy: -1.185 local terms energy: -241.024950 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -61.781 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: 227 Temperature: 1.050000 Total energy: -735.404167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.404167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.404167 (E_RNA) where: Base-Base interactions energy: -528.154 where: short stacking energy: -224.114 Base-Backbone interact. energy: -0.811 local terms energy: -206.438725 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -56.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -737.526787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.526787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.526787 (E_RNA) where: Base-Base interactions energy: -497.598 where: short stacking energy: -226.384 Base-Backbone interact. energy: -0.803 local terms energy: -239.126452 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -72.735 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: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -680.595739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.595739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.595739 (E_RNA) where: Base-Base interactions energy: -473.932 where: short stacking energy: -197.425 Base-Backbone interact. energy: -1.585 local terms energy: -205.078788 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -44.258 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: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -568.709068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.709068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.709068 (E_RNA) where: Base-Base interactions energy: -372.875 where: short stacking energy: -159.251 Base-Backbone interact. energy: 0.539 local terms energy: -196.372983 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -450.819832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.819832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.819832 (E_RNA) where: Base-Base interactions energy: -293.095 where: short stacking energy: -148.091 Base-Backbone interact. energy: -0.611 local terms energy: -157.114530 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -25.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -431.746275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.746275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.746275 (E_RNA) where: Base-Base interactions energy: -259.948 where: short stacking energy: -112.244 Base-Backbone interact. energy: -0.683 local terms energy: -171.115328 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -31.402 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: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -201.588160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.588160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.588160 (E_RNA) where: Base-Base interactions energy: -85.730 where: short stacking energy: -79.018 Base-Backbone interact. energy: -0.026 local terms energy: -115.831798 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -3.198 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: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -855.461790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.461790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.461790 (E_RNA) where: Base-Base interactions energy: -593.894 where: short stacking energy: -250.570 Base-Backbone interact. energy: -0.873 local terms energy: -260.694386 where: bonds (distance) C4'-P energy: -50.912 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -51.212 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -79.336 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: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -806.329821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.329821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.329821 (E_RNA) where: Base-Base interactions energy: -557.430 where: short stacking energy: -229.713 Base-Backbone interact. energy: -1.846 local terms energy: -247.054008 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -54.940 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -66.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -750.982910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.982910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.982910 (E_RNA) where: Base-Base interactions energy: -533.528 where: short stacking energy: -214.589 Base-Backbone interact. energy: -0.518 local terms energy: -216.936986 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -28.214 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: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -764.261110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.261110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.261110 (E_RNA) where: Base-Base interactions energy: -515.467 where: short stacking energy: -222.677 Base-Backbone interact. energy: -0.225 local terms energy: -248.569304 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -69.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -753.586022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.586022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.586022 (E_RNA) where: Base-Base interactions energy: -502.831 where: short stacking energy: -247.799 Base-Backbone interact. energy: -0.175 local terms energy: -250.580494 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -57.565 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -74.665 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: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -702.680434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.680434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.680434 (E_RNA) where: Base-Base interactions energy: -492.811 where: short stacking energy: -200.934 Base-Backbone interact. energy: -0.433 local terms energy: -209.436866 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -49.167 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: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -582.863418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.863418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.863418 (E_RNA) where: Base-Base interactions energy: -376.407 where: short stacking energy: -167.604 Base-Backbone interact. energy: -1.797 local terms energy: -204.659438 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -43.865 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: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -425.726174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.726174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.726174 (E_RNA) where: Base-Base interactions energy: -255.420 where: short stacking energy: -133.706 Base-Backbone interact. energy: 0.528 local terms energy: -170.833503 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -18.659 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: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -447.058421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.058421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.058421 (E_RNA) where: Base-Base interactions energy: -278.874 where: short stacking energy: -124.868 Base-Backbone interact. energy: -1.301 local terms energy: -166.884098 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -218.085170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.085170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.085170 (E_RNA) where: Base-Base interactions energy: -73.343 where: short stacking energy: -48.490 Base-Backbone interact. energy: -1.195 local terms energy: -143.547110 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -4.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -847.987036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.987036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.987036 (E_RNA) where: Base-Base interactions energy: -599.397 where: short stacking energy: -252.819 Base-Backbone interact. energy: -0.695 local terms energy: -247.894491 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -76.778 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: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -785.533283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.533283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.533283 (E_RNA) where: Base-Base interactions energy: -552.555 where: short stacking energy: -221.455 Base-Backbone interact. energy: -1.853 local terms energy: -231.124886 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -62.816 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: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -821.100264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.100264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.100264 (E_RNA) where: Base-Base interactions energy: -571.656 where: short stacking energy: -237.817 Base-Backbone interact. energy: -0.167 local terms energy: -249.277694 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -68.033 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: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -766.855239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.855239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.855239 (E_RNA) where: Base-Base interactions energy: -537.963 where: short stacking energy: -229.577 Base-Backbone interact. energy: -0.147 local terms energy: -228.745885 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -63.873 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: 229 Temperature: 1.100000 Total energy: -709.542790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.542790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.542790 (E_RNA) where: Base-Base interactions energy: -479.215 where: short stacking energy: -221.746 Base-Backbone interact. energy: -0.335 local terms energy: -229.992517 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -69.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -707.920864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.920864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.920864 (E_RNA) where: Base-Base interactions energy: -495.356 where: short stacking energy: -202.564 Base-Backbone interact. energy: -0.605 local terms energy: -211.960098 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -54.943 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: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -554.464946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.464946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.464946 (E_RNA) where: Base-Base interactions energy: -357.863 where: short stacking energy: -157.388 Base-Backbone interact. energy: -1.340 local terms energy: -195.262107 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -38.338 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: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -415.760193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.760193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.760193 (E_RNA) where: Base-Base interactions energy: -248.297 where: short stacking energy: -114.340 Base-Backbone interact. energy: -0.771 local terms energy: -166.692003 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -28.233 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: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -422.573720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.573720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.573720 (E_RNA) where: Base-Base interactions energy: -257.967 where: short stacking energy: -125.214 Base-Backbone interact. energy: 0.303 local terms energy: -164.909773 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -25.759 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: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -209.056723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.056723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.056723 (E_RNA) where: Base-Base interactions energy: -75.366 where: short stacking energy: -67.036 Base-Backbone interact. energy: 5.434 local terms energy: -139.124405 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: 8.382 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: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -872.370752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.370752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.370752 (E_RNA) where: Base-Base interactions energy: -613.245 where: short stacking energy: -261.498 Base-Backbone interact. energy: -0.699 local terms energy: -258.427357 where: bonds (distance) C4'-P energy: -55.315 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -74.829 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: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -787.259322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.259322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.259322 (E_RNA) where: Base-Base interactions energy: -558.839 where: short stacking energy: -230.013 Base-Backbone interact. energy: -0.308 local terms energy: -228.112121 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -67.159 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: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -817.775990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.775990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.775990 (E_RNA) where: Base-Base interactions energy: -583.468 where: short stacking energy: -239.100 Base-Backbone interact. energy: -1.386 local terms energy: -232.921890 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -54.615 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -68.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -756.055563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.055563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.055563 (E_RNA) where: Base-Base interactions energy: -529.439 where: short stacking energy: -224.887 Base-Backbone interact. energy: 0.433 local terms energy: -227.049693 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -63.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -716.540985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.540985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.540985 (E_RNA) where: Base-Base interactions energy: -513.288 where: short stacking energy: -204.334 Base-Backbone interact. energy: -0.452 local terms energy: -202.800469 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -50.166 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: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -684.931379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.931379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.931379 (E_RNA) where: Base-Base interactions energy: -458.046 where: short stacking energy: -210.956 Base-Backbone interact. energy: -0.210 local terms energy: -226.675334 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -59.876 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: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -577.102281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.102281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.102281 (E_RNA) where: Base-Base interactions energy: -387.719 where: short stacking energy: -165.815 Base-Backbone interact. energy: 0.525 local terms energy: -189.908409 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -43.799 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: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -433.905244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.905244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.905244 (E_RNA) where: Base-Base interactions energy: -262.946 where: short stacking energy: -122.499 Base-Backbone interact. energy: -2.037 local terms energy: -168.922305 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -24.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -419.497450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.497450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.497450 (E_RNA) where: Base-Base interactions energy: -270.294 where: short stacking energy: -126.894 Base-Backbone interact. energy: 0.060 local terms energy: -149.263358 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -19.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -205.090940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.090940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.090940 (E_RNA) where: Base-Base interactions energy: -69.700 where: short stacking energy: -58.550 Base-Backbone interact. energy: -0.920 local terms energy: -134.470890 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: 4.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -853.810960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.810960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.810960 (E_RNA) where: Base-Base interactions energy: -614.112 where: short stacking energy: -252.720 Base-Backbone interact. energy: -1.171 local terms energy: -238.528154 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -74.213 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: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -827.132954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.132954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.132954 (E_RNA) where: Base-Base interactions energy: -578.459 where: short stacking energy: -237.910 Base-Backbone interact. energy: -1.381 local terms energy: -247.292449 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -53.566 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -69.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -774.363242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.363242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.363242 (E_RNA) where: Base-Base interactions energy: -544.488 where: short stacking energy: -209.134 Base-Backbone interact. energy: -1.098 local terms energy: -228.777655 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -52.615 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: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -757.313788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.313788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.313788 (E_RNA) where: Base-Base interactions energy: -522.892 where: short stacking energy: -225.964 Base-Backbone interact. energy: -0.527 local terms energy: -233.894818 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -63.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -703.464601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.464601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.464601 (E_RNA) where: Base-Base interactions energy: -490.016 where: short stacking energy: -199.590 Base-Backbone interact. energy: -0.023 local terms energy: -213.425321 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -51.344 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: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -689.377159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.377159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.377159 (E_RNA) where: Base-Base interactions energy: -466.732 where: short stacking energy: -196.256 Base-Backbone interact. energy: -0.136 local terms energy: -222.508675 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -62.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -566.096164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.096164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.096164 (E_RNA) where: Base-Base interactions energy: -402.290 where: short stacking energy: -162.566 Base-Backbone interact. energy: -0.871 local terms energy: -162.934934 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -30.688 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: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -473.351408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.351408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.351408 (E_RNA) where: Base-Base interactions energy: -299.278 where: short stacking energy: -131.463 Base-Backbone interact. energy: -0.316 local terms energy: -173.757140 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -33.608 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: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -382.747280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.747280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.747280 (E_RNA) where: Base-Base interactions energy: -213.546 where: short stacking energy: -125.063 Base-Backbone interact. energy: 1.850 local terms energy: -171.050528 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -25.257 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: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -235.692417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.692417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.692417 (E_RNA) where: Base-Base interactions energy: -103.873 where: short stacking energy: -88.707 Base-Backbone interact. energy: -1.149 local terms energy: -130.669647 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -4.061 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: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -847.788195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.788195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.788195 (E_RNA) where: Base-Base interactions energy: -593.216 where: short stacking energy: -240.635 Base-Backbone interact. energy: -1.924 local terms energy: -252.647748 where: bonds (distance) C4'-P energy: -48.210 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -74.029 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: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -859.612017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.612017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.612017 (E_RNA) where: Base-Base interactions energy: -607.452 where: short stacking energy: -247.269 Base-Backbone interact. energy: -1.013 local terms energy: -251.146996 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -51.291 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -72.465 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: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -784.659395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.659395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.659395 (E_RNA) where: Base-Base interactions energy: -553.630 where: short stacking energy: -237.809 Base-Backbone interact. energy: -1.038 local terms energy: -229.991388 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -50.880 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -66.146 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: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -749.880766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.880766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.880766 (E_RNA) where: Base-Base interactions energy: -532.981 where: short stacking energy: -214.511 Base-Backbone interact. energy: 4.239 local terms energy: -221.139327 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -57.600 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: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -734.595613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.595613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.595613 (E_RNA) where: Base-Base interactions energy: -500.603 where: short stacking energy: -230.531 Base-Backbone interact. energy: 1.342 local terms energy: -235.335095 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -57.025 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -70.646 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: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -715.846376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.846376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.846376 (E_RNA) where: Base-Base interactions energy: -500.014 where: short stacking energy: -219.216 Base-Backbone interact. energy: -0.182 local terms energy: -215.650050 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -61.515 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: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -567.355023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.355023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.355023 (E_RNA) where: Base-Base interactions energy: -370.275 where: short stacking energy: -159.202 Base-Backbone interact. energy: 1.237 local terms energy: -198.317015 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -478.290610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.290610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.290610 (E_RNA) where: Base-Base interactions energy: -288.844 where: short stacking energy: -141.742 Base-Backbone interact. energy: -0.958 local terms energy: -188.489237 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -32.907 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: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -334.171460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.171460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.171460 (E_RNA) where: Base-Base interactions energy: -201.911 where: short stacking energy: -102.814 Base-Backbone interact. energy: -0.594 local terms energy: -131.666264 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -5.647 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: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -242.451184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.451184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.451184 (E_RNA) where: Base-Base interactions energy: -96.347 where: short stacking energy: -91.192 Base-Backbone interact. energy: 1.677 local terms energy: -147.781567 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -16.839 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: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -837.721917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.721917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.721917 (E_RNA) where: Base-Base interactions energy: -581.745 where: short stacking energy: -244.223 Base-Backbone interact. energy: -0.351 local terms energy: -255.625655 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -71.098 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: 233 Temperature: 0.950000 Total energy: -848.315192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.315192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.315192 (E_RNA) where: Base-Base interactions energy: -599.673 where: short stacking energy: -254.721 Base-Backbone interact. energy: -1.150 local terms energy: -247.492657 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -68.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -791.734655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.734655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.734655 (E_RNA) where: Base-Base interactions energy: -545.997 where: short stacking energy: -236.704 Base-Backbone interact. energy: 0.143 local terms energy: -245.881497 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -63.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -745.029416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.029416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.029416 (E_RNA) where: Base-Base interactions energy: -502.982 where: short stacking energy: -227.332 Base-Backbone interact. energy: -0.553 local terms energy: -241.494049 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -71.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -740.977105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.977105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.977105 (E_RNA) where: Base-Base interactions energy: -512.342 where: short stacking energy: -218.262 Base-Backbone interact. energy: -0.374 local terms energy: -228.260805 where: bonds (distance) C4'-P energy: -49.087 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -62.062 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: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -726.803257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.803257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.803257 (E_RNA) where: Base-Base interactions energy: -511.665 where: short stacking energy: -208.881 Base-Backbone interact. energy: -0.529 local terms energy: -214.609392 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -58.397 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: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -586.764503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.764503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.764503 (E_RNA) where: Base-Base interactions energy: -395.375 where: short stacking energy: -166.167 Base-Backbone interact. energy: -1.220 local terms energy: -190.169140 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -33.098 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: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -463.832759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.832759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.832759 (E_RNA) where: Base-Base interactions energy: -304.254 where: short stacking energy: -143.489 Base-Backbone interact. energy: -0.400 local terms energy: -159.178133 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -27.161 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: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -358.589977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.589977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.589977 (E_RNA) where: Base-Base interactions energy: -204.636 where: short stacking energy: -119.970 Base-Backbone interact. energy: -0.432 local terms energy: -153.522368 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -21.257 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: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -215.455222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.455222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.455222 (E_RNA) where: Base-Base interactions energy: -84.080 where: short stacking energy: -72.837 Base-Backbone interact. energy: 1.081 local terms energy: -132.455685 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -14.386 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -859.339401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.339401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.339401 (E_RNA) where: Base-Base interactions energy: -612.687 where: short stacking energy: -248.011 Base-Backbone interact. energy: -0.201 local terms energy: -246.451086 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -69.873 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: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -840.937806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.937806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.937806 (E_RNA) where: Base-Base interactions energy: -598.011 where: short stacking energy: -240.969 Base-Backbone interact. energy: -0.121 local terms energy: -242.805580 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -50.812 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -72.706 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: 234 Temperature: 1.000000 Total energy: -798.527550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.527550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.527550 (E_RNA) where: Base-Base interactions energy: -561.493 where: short stacking energy: -244.770 Base-Backbone interact. energy: -1.435 local terms energy: -235.599141 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -65.950 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: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -751.103044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.103044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.103044 (E_RNA) where: Base-Base interactions energy: -514.710 where: short stacking energy: -237.296 Base-Backbone interact. energy: 1.947 local terms energy: -238.340051 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -68.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -721.352659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.352659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.352659 (E_RNA) where: Base-Base interactions energy: -510.987 where: short stacking energy: -208.765 Base-Backbone interact. energy: -1.083 local terms energy: -209.283012 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -48.475 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -55.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -686.728958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.728958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.728958 (E_RNA) where: Base-Base interactions energy: -471.618 where: short stacking energy: -193.849 Base-Backbone interact. energy: -0.679 local terms energy: -214.431566 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -51.173 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: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -529.460826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.460826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.460826 (E_RNA) where: Base-Base interactions energy: -344.684 where: short stacking energy: -147.967 Base-Backbone interact. energy: 0.238 local terms energy: -185.015270 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -29.968 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: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -477.588676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.588676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.588676 (E_RNA) where: Base-Base interactions energy: -312.870 where: short stacking energy: -116.403 Base-Backbone interact. energy: 3.092 local terms energy: -167.810926 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -21.548 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: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -320.457890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.457890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.457890 (E_RNA) where: Base-Base interactions energy: -169.437 where: short stacking energy: -85.640 Base-Backbone interact. energy: -0.605 local terms energy: -150.416124 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -8.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -207.043062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.043062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.043062 (E_RNA) where: Base-Base interactions energy: -85.970 where: short stacking energy: -59.949 Base-Backbone interact. energy: -1.005 local terms energy: -120.067507 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -17.420 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -869.989454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.989454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.989454 (E_RNA) where: Base-Base interactions energy: -616.640 where: short stacking energy: -249.576 Base-Backbone interact. energy: -2.080 local terms energy: -251.268894 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -35.084 tors. eta vs tors. theta energy: -68.924 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: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -839.494436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.494436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.494436 (E_RNA) where: Base-Base interactions energy: -585.820 where: short stacking energy: -233.345 Base-Backbone interact. energy: 0.271 local terms energy: -253.945094 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -40.034 tors. eta vs tors. theta energy: -73.911 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: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -808.125446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.125446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.125446 (E_RNA) where: Base-Base interactions energy: -552.158 where: short stacking energy: -253.155 Base-Backbone interact. energy: -0.479 local terms energy: -255.489092 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -72.774 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: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -743.201669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.201669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.201669 (E_RNA) where: Base-Base interactions energy: -502.143 where: short stacking energy: -237.853 Base-Backbone interact. energy: -0.977 local terms energy: -240.080961 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -73.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -701.211986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.211986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.211986 (E_RNA) where: Base-Base interactions energy: -488.453 where: short stacking energy: -193.265 Base-Backbone interact. energy: -0.027 local terms energy: -212.731717 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -29.813 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: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -720.674371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.674371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.674371 (E_RNA) where: Base-Base interactions energy: -493.516 where: short stacking energy: -211.390 Base-Backbone interact. energy: -0.314 local terms energy: -226.843729 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -58.488 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: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -557.103579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.103579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.103579 (E_RNA) where: Base-Base interactions energy: -378.495 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.857 local terms energy: -177.751631 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -35.926 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: 235 Temperature: 1.250000 Total energy: -513.582263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.582263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.582263 (E_RNA) where: Base-Base interactions energy: -344.189 where: short stacking energy: -147.297 Base-Backbone interact. energy: -0.682 local terms energy: -168.711306 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -27.955 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: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -320.559450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.559450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.559450 (E_RNA) where: Base-Base interactions energy: -182.040 where: short stacking energy: -106.457 Base-Backbone interact. energy: 3.563 local terms energy: -142.082653 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -13.751 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: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -207.683885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.683885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.683885 (E_RNA) where: Base-Base interactions energy: -75.143 where: short stacking energy: -71.159 Base-Backbone interact. energy: -0.820 local terms energy: -131.721273 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: 0.874 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: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -863.416375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.416375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.416375 (E_RNA) where: Base-Base interactions energy: -604.377 where: short stacking energy: -255.604 Base-Backbone interact. energy: -2.000 local terms energy: -257.038545 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -71.956 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: 236 Temperature: 0.950000 Total energy: -834.055010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.055010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.055010 (E_RNA) where: Base-Base interactions energy: -595.878 where: short stacking energy: -250.368 Base-Backbone interact. energy: 0.804 local terms energy: -238.981356 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -54.655 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -75.344 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: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -785.937855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.937855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.937855 (E_RNA) where: Base-Base interactions energy: -540.940 where: short stacking energy: -241.751 Base-Backbone interact. energy: -0.750 local terms energy: -244.247438 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -66.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -739.131065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.131065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.131065 (E_RNA) where: Base-Base interactions energy: -507.905 where: short stacking energy: -240.393 Base-Backbone interact. energy: -1.360 local terms energy: -229.866051 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -48.027 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -70.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -719.610346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.610346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.610346 (E_RNA) where: Base-Base interactions energy: -508.076 where: short stacking energy: -210.165 Base-Backbone interact. energy: -0.040 local terms energy: -211.493843 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -52.209 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: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -690.415962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.415962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.415962 (E_RNA) where: Base-Base interactions energy: -483.795 where: short stacking energy: -190.924 Base-Backbone interact. energy: 2.136 local terms energy: -208.757703 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -49.700 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: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -545.540239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.540239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.540239 (E_RNA) where: Base-Base interactions energy: -350.443 where: short stacking energy: -152.867 Base-Backbone interact. energy: -1.675 local terms energy: -193.422476 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -38.894 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: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -538.299461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.299461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.299461 (E_RNA) where: Base-Base interactions energy: -347.437 where: short stacking energy: -143.625 Base-Backbone interact. energy: -1.071 local terms energy: -189.790584 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -46.228 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -35.762 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: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -333.245988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.245988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.245988 (E_RNA) where: Base-Base interactions energy: -182.768 where: short stacking energy: -97.154 Base-Backbone interact. energy: 1.559 local terms energy: -152.037193 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -38.801 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -5.955 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: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -219.882599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.882599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.882599 (E_RNA) where: Base-Base interactions energy: -101.521 where: short stacking energy: -69.484 Base-Backbone interact. energy: -0.820 local terms energy: -117.541558 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: 2.022 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: 237 Temperature: 0.900000 Total energy: -863.865948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.865948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.865948 (E_RNA) where: Base-Base interactions energy: -606.056 where: short stacking energy: -249.183 Base-Backbone interact. energy: -1.525 local terms energy: -256.284554 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -53.779 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -73.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -853.389903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.389903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.389903 (E_RNA) where: Base-Base interactions energy: -599.278 where: short stacking energy: -245.094 Base-Backbone interact. energy: 1.162 local terms energy: -255.273826 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -54.789 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -78.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -783.606458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.606458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.606458 (E_RNA) where: Base-Base interactions energy: -540.489 where: short stacking energy: -221.849 Base-Backbone interact. energy: -0.339 local terms energy: -242.778208 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -61.880 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: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -765.801408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.801408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.801408 (E_RNA) where: Base-Base interactions energy: -514.669 where: short stacking energy: -247.038 Base-Backbone interact. energy: -0.767 local terms energy: -250.365231 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -75.833 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: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -757.086483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.086483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.086483 (E_RNA) where: Base-Base interactions energy: -539.121 where: short stacking energy: -235.715 Base-Backbone interact. energy: 3.001 local terms energy: -220.966804 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -62.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -680.626987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.626987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.626987 (E_RNA) where: Base-Base interactions energy: -469.469 where: short stacking energy: -201.005 Base-Backbone interact. energy: 0.107 local terms energy: -211.265052 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -50.562 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: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -527.209391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.209391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.209391 (E_RNA) where: Base-Base interactions energy: -354.390 where: short stacking energy: -143.909 Base-Backbone interact. energy: -0.449 local terms energy: -172.370818 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -25.941 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: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -515.938672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.938672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.938672 (E_RNA) where: Base-Base interactions energy: -330.057 where: short stacking energy: -142.775 Base-Backbone interact. energy: -0.932 local terms energy: -184.949106 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -24.429 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: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -378.814750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.814750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.814750 (E_RNA) where: Base-Base interactions energy: -214.938 where: short stacking energy: -123.459 Base-Backbone interact. energy: -0.255 local terms energy: -163.621641 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -22.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -192.744963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.744963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.744963 (E_RNA) where: Base-Base interactions energy: -80.547 where: short stacking energy: -59.833 Base-Backbone interact. energy: -1.713 local terms energy: -110.485454 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: 14.807 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: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -855.934709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.934709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.934709 (E_RNA) where: Base-Base interactions energy: -601.844 where: short stacking energy: -259.656 Base-Backbone interact. energy: -0.562 local terms energy: -253.528965 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -57.518 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -75.638 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: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -865.494065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.494065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.494065 (E_RNA) where: Base-Base interactions energy: -606.040 where: short stacking energy: -245.632 Base-Backbone interact. energy: -2.706 local terms energy: -256.747610 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -72.113 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: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -799.234017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.234017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.234017 (E_RNA) where: Base-Base interactions energy: -544.278 where: short stacking energy: -234.296 Base-Backbone interact. energy: 2.901 local terms energy: -257.856446 where: bonds (distance) C4'-P energy: -53.929 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -54.086 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -68.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -744.153350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.153350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.153350 (E_RNA) where: Base-Base interactions energy: -507.732 where: short stacking energy: -224.496 Base-Backbone interact. energy: 0.010 local terms energy: -236.431549 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -68.565 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: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -761.402251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.402251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.402251 (E_RNA) where: Base-Base interactions energy: -527.659 where: short stacking energy: -222.885 Base-Backbone interact. energy: 0.208 local terms energy: -233.951691 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -58.011 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: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -680.957169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.957169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.957169 (E_RNA) where: Base-Base interactions energy: -469.507 where: short stacking energy: -195.476 Base-Backbone interact. energy: -1.002 local terms energy: -210.448488 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -50.203 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: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -531.564947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.564947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.564947 (E_RNA) where: Base-Base interactions energy: -360.527 where: short stacking energy: -151.210 Base-Backbone interact. energy: -1.951 local terms energy: -169.086762 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -30.387 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: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -523.454534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.454534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.454534 (E_RNA) where: Base-Base interactions energy: -333.204 where: short stacking energy: -147.026 Base-Backbone interact. energy: -0.903 local terms energy: -189.347943 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -358.891608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.891608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.891608 (E_RNA) where: Base-Base interactions energy: -212.719 where: short stacking energy: -118.661 Base-Backbone interact. energy: 0.090 local terms energy: -146.262542 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -19.475 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: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -220.608137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.608137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.608137 (E_RNA) where: Base-Base interactions energy: -79.145 where: short stacking energy: -65.937 Base-Backbone interact. energy: 0.112 local terms energy: -141.575830 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: 2.495 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: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -860.516179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.516179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.516179 (E_RNA) where: Base-Base interactions energy: -601.823 where: short stacking energy: -255.879 Base-Backbone interact. energy: -1.450 local terms energy: -257.242542 where: bonds (distance) C4'-P energy: -50.519 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -79.270 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: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -845.213395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.213395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.213395 (E_RNA) where: Base-Base interactions energy: -594.357 where: short stacking energy: -254.796 Base-Backbone interact. energy: -2.226 local terms energy: -248.630342 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -75.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -794.138847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.138847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.138847 (E_RNA) where: Base-Base interactions energy: -563.522 where: short stacking energy: -231.765 Base-Backbone interact. energy: -0.268 local terms energy: -230.349327 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -63.668 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: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -731.431178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.431178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.431178 (E_RNA) where: Base-Base interactions energy: -494.956 where: short stacking energy: -215.474 Base-Backbone interact. energy: -1.237 local terms energy: -235.238702 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -63.895 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: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -772.838045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.838045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.838045 (E_RNA) where: Base-Base interactions energy: -547.697 where: short stacking energy: -237.884 Base-Backbone interact. energy: 1.167 local terms energy: -226.308833 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -61.640 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: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -665.412903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.412903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.412903 (E_RNA) where: Base-Base interactions energy: -454.263 where: short stacking energy: -201.761 Base-Backbone interact. energy: -1.141 local terms energy: -210.008070 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -53.394 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: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -559.644057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.644057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.644057 (E_RNA) where: Base-Base interactions energy: -369.115 where: short stacking energy: -148.451 Base-Backbone interact. energy: -0.389 local terms energy: -190.140066 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -552.760680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.760680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.760680 (E_RNA) where: Base-Base interactions energy: -356.411 where: short stacking energy: -161.406 Base-Backbone interact. energy: 1.157 local terms energy: -197.506608 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -45.655 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: 239 Temperature: 1.300000 Total energy: -352.449702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.449702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.449702 (E_RNA) where: Base-Base interactions energy: -191.409 where: short stacking energy: -101.972 Base-Backbone interact. energy: 2.044 local terms energy: -163.083973 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -19.664 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: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -211.517272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.517272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.517272 (E_RNA) where: Base-Base interactions energy: -72.463 where: short stacking energy: -61.117 Base-Backbone interact. energy: 0.360 local terms energy: -139.415175 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: 0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -875.425170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.425170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.425170 (E_RNA) where: Base-Base interactions energy: -615.587 where: short stacking energy: -246.925 Base-Backbone interact. energy: -3.235 local terms energy: -256.603301 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -41.226 tors. eta vs tors. theta energy: -69.334 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: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -845.522052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.522052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.522052 (E_RNA) where: Base-Base interactions energy: -598.657 where: short stacking energy: -235.199 Base-Backbone interact. energy: -1.435 local terms energy: -245.430046 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -72.336 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: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -801.183988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.183988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.183988 (E_RNA) where: Base-Base interactions energy: -558.863 where: short stacking energy: -243.706 Base-Backbone interact. energy: -0.635 local terms energy: -241.685765 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -55.555 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -67.727 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: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -739.524998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.524998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.524998 (E_RNA) where: Base-Base interactions energy: -504.915 where: short stacking energy: -224.512 Base-Backbone interact. energy: -0.923 local terms energy: -233.686774 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -65.229 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: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -775.133051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.133051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.133051 (E_RNA) where: Base-Base interactions energy: -550.019 where: short stacking energy: -235.095 Base-Backbone interact. energy: 1.087 local terms energy: -226.200799 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -65.443 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: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -665.925169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.925169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.925169 (E_RNA) where: Base-Base interactions energy: -450.658 where: short stacking energy: -193.605 Base-Backbone interact. energy: -0.288 local terms energy: -214.979628 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -575.783226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.783226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.783226 (E_RNA) where: Base-Base interactions energy: -359.552 where: short stacking energy: -157.218 Base-Backbone interact. energy: -1.281 local terms energy: -214.950038 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -57.110 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -37.801 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: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -548.643562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.643562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.643562 (E_RNA) where: Base-Base interactions energy: -386.169 where: short stacking energy: -160.002 Base-Backbone interact. energy: -0.199 local terms energy: -162.275280 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -374.914130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.914130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.914130 (E_RNA) where: Base-Base interactions energy: -208.223 where: short stacking energy: -129.171 Base-Backbone interact. energy: -0.756 local terms energy: -165.934164 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -51.228 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -24.565 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: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -220.558077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.558077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.558077 (E_RNA) where: Base-Base interactions energy: -83.665 where: short stacking energy: -60.970 Base-Backbone interact. energy: -1.026 local terms energy: -135.866864 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: 11.603 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: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -871.463839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.463839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.463839 (E_RNA) where: Base-Base interactions energy: -627.930 where: short stacking energy: -241.718 Base-Backbone interact. energy: -2.137 local terms energy: -241.396701 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -70.624 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: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -819.927903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.927903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.927903 (E_RNA) where: Base-Base interactions energy: -558.387 where: short stacking energy: -225.354 Base-Backbone interact. energy: -0.593 local terms energy: -260.947543 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -70.783 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: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -798.103193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.103193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.103193 (E_RNA) where: Base-Base interactions energy: -553.070 where: short stacking energy: -239.830 Base-Backbone interact. energy: -1.227 local terms energy: -243.806320 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -72.052 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: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -774.783780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.783780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.783780 (E_RNA) where: Base-Base interactions energy: -535.032 where: short stacking energy: -227.544 Base-Backbone interact. energy: -1.012 local terms energy: -238.739854 where: bonds (distance) C4'-P energy: -51.478 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -57.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -730.851836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.851836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.851836 (E_RNA) where: Base-Base interactions energy: -503.124 where: short stacking energy: -227.589 Base-Backbone interact. energy: -0.327 local terms energy: -227.400361 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -68.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -668.840965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.840965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.840965 (E_RNA) where: Base-Base interactions energy: -473.998 where: short stacking energy: -189.369 Base-Backbone interact. energy: -0.273 local terms energy: -194.570449 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -16.189 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: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -549.628266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.628266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.628266 (E_RNA) where: Base-Base interactions energy: -357.318 where: short stacking energy: -148.894 Base-Backbone interact. energy: -1.395 local terms energy: -190.915613 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -27.277 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: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -549.983155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.983155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.983155 (E_RNA) where: Base-Base interactions energy: -372.749 where: short stacking energy: -155.892 Base-Backbone interact. energy: -1.257 local terms energy: -175.976949 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -35.963 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: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -322.122804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.122804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.122804 (E_RNA) where: Base-Base interactions energy: -169.718 where: short stacking energy: -96.809 Base-Backbone interact. energy: 0.478 local terms energy: -152.883021 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -17.624 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: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -229.495773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.495773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.495773 (E_RNA) where: Base-Base interactions energy: -84.994 where: short stacking energy: -65.234 Base-Backbone interact. energy: -0.476 local terms energy: -144.025048 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -9.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -877.233917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.233917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.233917 (E_RNA) where: Base-Base interactions energy: -617.165 where: short stacking energy: -251.422 Base-Backbone interact. energy: -1.810 local terms energy: -258.258624 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -51.255 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -74.809 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: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -816.063070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.063070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.063070 (E_RNA) where: Base-Base interactions energy: -565.886 where: short stacking energy: -227.839 Base-Backbone interact. energy: -1.182 local terms energy: -248.995660 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -74.510 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: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -809.384963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.384963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.384963 (E_RNA) where: Base-Base interactions energy: -577.080 where: short stacking energy: -254.860 Base-Backbone interact. energy: -0.905 local terms energy: -231.399935 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -73.730 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: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -760.614948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.614948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.614948 (E_RNA) where: Base-Base interactions energy: -538.292 where: short stacking energy: -219.562 Base-Backbone interact. energy: -0.185 local terms energy: -222.137925 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -56.906 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: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -731.061323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.061323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.061323 (E_RNA) where: Base-Base interactions energy: -482.210 where: short stacking energy: -217.559 Base-Backbone interact. energy: 0.320 local terms energy: -249.171537 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -50.441 flat angles C4'-P-C4' energy: -52.838 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -67.430 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: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -652.699727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.699727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.699727 (E_RNA) where: Base-Base interactions energy: -446.172 where: short stacking energy: -182.728 Base-Backbone interact. energy: -0.880 local terms energy: -205.647671 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -50.886 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: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -605.895228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.895228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.895228 (E_RNA) where: Base-Base interactions energy: -402.563 where: short stacking energy: -177.419 Base-Backbone interact. energy: 0.801 local terms energy: -204.133160 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -43.016 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: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -516.728283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.728283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.728283 (E_RNA) where: Base-Base interactions energy: -356.474 where: short stacking energy: -151.187 Base-Backbone interact. energy: -0.532 local terms energy: -159.722253 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -41.515 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: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -328.456439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.456439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.456439 (E_RNA) where: Base-Base interactions energy: -180.316 where: short stacking energy: -100.949 Base-Backbone interact. energy: -1.162 local terms energy: -146.978205 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -18.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -212.971745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.971745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.971745 (E_RNA) where: Base-Base interactions energy: -101.767 where: short stacking energy: -61.623 Base-Backbone interact. energy: 0.008 local terms energy: -111.212545 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: 1.025 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: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -867.537910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.537910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.537910 (E_RNA) where: Base-Base interactions energy: -621.654 where: short stacking energy: -230.902 Base-Backbone interact. energy: -3.092 local terms energy: -242.791789 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -64.157 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: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -839.650037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.650037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.650037 (E_RNA) where: Base-Base interactions energy: -581.358 where: short stacking energy: -238.741 Base-Backbone interact. energy: -0.220 local terms energy: -258.071530 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -56.294 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -79.439 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: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -782.949397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.949397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.949397 (E_RNA) where: Base-Base interactions energy: -545.810 where: short stacking energy: -226.831 Base-Backbone interact. energy: -1.317 local terms energy: -235.822223 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -65.077 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: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -745.991323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.991323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.991323 (E_RNA) where: Base-Base interactions energy: -540.280 where: short stacking energy: -205.743 Base-Backbone interact. energy: -0.900 local terms energy: -204.811830 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -731.897147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.897147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.897147 (E_RNA) where: Base-Base interactions energy: -506.623 where: short stacking energy: -227.078 Base-Backbone interact. energy: -0.961 local terms energy: -224.312707 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -76.036 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: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -633.847075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.847075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.847075 (E_RNA) where: Base-Base interactions energy: -408.320 where: short stacking energy: -167.481 Base-Backbone interact. energy: 1.945 local terms energy: -227.472432 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -53.965 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: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -606.469343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.469343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.469343 (E_RNA) where: Base-Base interactions energy: -405.701 where: short stacking energy: -171.889 Base-Backbone interact. energy: -0.709 local terms energy: -200.059169 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -37.165 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: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -510.740169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.740169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.740169 (E_RNA) where: Base-Base interactions energy: -325.326 where: short stacking energy: -158.385 Base-Backbone interact. energy: 0.641 local terms energy: -186.055296 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -33.204 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: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -357.098451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.098451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.098451 (E_RNA) where: Base-Base interactions energy: -204.681 where: short stacking energy: -87.909 Base-Backbone interact. energy: -2.266 local terms energy: -150.151089 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -30.425 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: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -208.410430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.410430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.410430 (E_RNA) where: Base-Base interactions energy: -82.254 where: short stacking energy: -72.307 Base-Backbone interact. energy: 1.582 local terms energy: -127.738613 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: 2.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -867.302282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.302282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.302282 (E_RNA) where: Base-Base interactions energy: -619.712 where: short stacking energy: -243.311 Base-Backbone interact. energy: -1.494 local terms energy: -246.096243 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -69.317 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: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -830.773977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.773977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.773977 (E_RNA) where: Base-Base interactions energy: -582.902 where: short stacking energy: -242.287 Base-Backbone interact. energy: -1.149 local terms energy: -246.722515 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -55.825 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -71.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -795.572764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.572764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.572764 (E_RNA) where: Base-Base interactions energy: -549.054 where: short stacking energy: -236.186 Base-Backbone interact. energy: -2.053 local terms energy: -244.465846 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -40.877 tors. eta vs tors. theta energy: -65.111 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: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -763.867554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.867554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.867554 (E_RNA) where: Base-Base interactions energy: -518.994 where: short stacking energy: -232.978 Base-Backbone interact. energy: 0.015 local terms energy: -244.888430 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -71.723 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: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -725.911925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.911925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.911925 (E_RNA) where: Base-Base interactions energy: -491.149 where: short stacking energy: -217.817 Base-Backbone interact. energy: -0.115 local terms energy: -234.647915 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -37.526 tors. eta vs tors. theta energy: -64.132 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: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -633.622935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.622935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.622935 (E_RNA) where: Base-Base interactions energy: -427.160 where: short stacking energy: -181.015 Base-Backbone interact. energy: -0.417 local terms energy: -206.045764 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -30.788 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: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -604.667053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.667053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.667053 (E_RNA) where: Base-Base interactions energy: -394.985 where: short stacking energy: -186.115 Base-Backbone interact. energy: -1.203 local terms energy: -208.479693 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -52.595 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: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -504.937753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.937753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.937753 (E_RNA) where: Base-Base interactions energy: -337.007 where: short stacking energy: -161.278 Base-Backbone interact. energy: -1.133 local terms energy: -166.797578 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -31.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -351.623152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.623152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.623152 (E_RNA) where: Base-Base interactions energy: -206.468 where: short stacking energy: -107.009 Base-Backbone interact. energy: 2.643 local terms energy: -147.798169 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -9.267 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: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -212.533774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.533774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.533774 (E_RNA) where: Base-Base interactions energy: -80.085 where: short stacking energy: -44.292 Base-Backbone interact. energy: -0.732 local terms energy: -131.716646 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -4.844 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: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -867.895936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.895936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.895936 (E_RNA) where: Base-Base interactions energy: -609.682 where: short stacking energy: -244.462 Base-Backbone interact. energy: -1.577 local terms energy: -256.636792 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -52.898 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -69.205 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: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -828.998620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.998620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.998620 (E_RNA) where: Base-Base interactions energy: -569.381 where: short stacking energy: -240.614 Base-Backbone interact. energy: -1.505 local terms energy: -258.112628 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -42.774 tors. eta vs tors. theta energy: -77.311 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: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -772.186164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.186164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.186164 (E_RNA) where: Base-Base interactions energy: -543.022 where: short stacking energy: -221.801 Base-Backbone interact. energy: -0.637 local terms energy: -228.527471 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -57.904 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: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -771.840252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.840252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.840252 (E_RNA) where: Base-Base interactions energy: -525.071 where: short stacking energy: -238.123 Base-Backbone interact. energy: -0.730 local terms energy: -246.039936 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -75.673 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: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -743.903230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.903230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.903230 (E_RNA) where: Base-Base interactions energy: -512.947 where: short stacking energy: -226.391 Base-Backbone interact. energy: -0.345 local terms energy: -230.610485 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -50.916 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -67.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -642.006998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.006998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.006998 (E_RNA) where: Base-Base interactions energy: -443.628 where: short stacking energy: -172.615 Base-Backbone interact. energy: 1.037 local terms energy: -199.416537 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -49.629 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: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -595.113901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.113901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.113901 (E_RNA) where: Base-Base interactions energy: -394.439 where: short stacking energy: -174.174 Base-Backbone interact. energy: -2.786 local terms energy: -197.888978 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -33.188 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: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -501.851019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.851019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.851019 (E_RNA) where: Base-Base interactions energy: -329.563 where: short stacking energy: -147.046 Base-Backbone interact. energy: -1.289 local terms energy: -170.998891 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -28.996 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: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -345.732287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.732287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.732287 (E_RNA) where: Base-Base interactions energy: -187.333 where: short stacking energy: -90.604 Base-Backbone interact. energy: -0.489 local terms energy: -157.910332 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -16.512 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: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -230.438894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.438894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.438894 (E_RNA) where: Base-Base interactions energy: -100.795 where: short stacking energy: -80.749 Base-Backbone interact. energy: -0.595 local terms energy: -129.048346 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: 5.824 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: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -838.011572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.011572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.011572 (E_RNA) where: Base-Base interactions energy: -590.603 where: short stacking energy: -252.044 Base-Backbone interact. energy: -0.299 local terms energy: -247.109327 where: bonds (distance) C4'-P energy: -49.113 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -76.078 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: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -855.735543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.735543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.735543 (E_RNA) where: Base-Base interactions energy: -613.183 where: short stacking energy: -232.048 Base-Backbone interact. energy: -0.893 local terms energy: -241.659645 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -39.565 tors. eta vs tors. theta energy: -67.592 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: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -781.508777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.508777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.508777 (E_RNA) where: Base-Base interactions energy: -546.823 where: short stacking energy: -216.878 Base-Backbone interact. energy: -0.304 local terms energy: -234.381511 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -58.689 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: 246 Temperature: 1.050000 Total energy: -770.672717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.672717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.672717 (E_RNA) where: Base-Base interactions energy: -524.394 where: short stacking energy: -226.445 Base-Backbone interact. energy: -0.897 local terms energy: -245.381698 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -73.742 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: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -733.584806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.584806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.584806 (E_RNA) where: Base-Base interactions energy: -499.214 where: short stacking energy: -225.893 Base-Backbone interact. energy: -0.337 local terms energy: -234.033554 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -67.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -662.893308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.893308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.893308 (E_RNA) where: Base-Base interactions energy: -460.318 where: short stacking energy: -200.918 Base-Backbone interact. energy: 1.639 local terms energy: -204.214530 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -30.344 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: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -614.658694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.658694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.658694 (E_RNA) where: Base-Base interactions energy: -409.014 where: short stacking energy: -170.144 Base-Backbone interact. energy: -0.336 local terms energy: -205.308211 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -30.293 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: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -512.635427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.635427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.635427 (E_RNA) where: Base-Base interactions energy: -324.604 where: short stacking energy: -157.814 Base-Backbone interact. energy: 0.553 local terms energy: -188.584760 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -39.738 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: 246 Temperature: 1.300000 Total energy: -342.367313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.367313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.367313 (E_RNA) where: Base-Base interactions energy: -188.524 where: short stacking energy: -104.311 Base-Backbone interact. energy: -0.377 local terms energy: -153.466420 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -12.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -226.054545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.054545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.054545 (E_RNA) where: Base-Base interactions energy: -99.531 where: short stacking energy: -61.732 Base-Backbone interact. energy: -0.522 local terms energy: -126.001204 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: 1.864 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: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -851.837179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.837179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.837179 (E_RNA) where: Base-Base interactions energy: -598.023 where: short stacking energy: -253.460 Base-Backbone interact. energy: -0.426 local terms energy: -253.388961 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -71.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -848.436218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.436218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.436218 (E_RNA) where: Base-Base interactions energy: -609.121 where: short stacking energy: -242.436 Base-Backbone interact. energy: -1.144 local terms energy: -238.172017 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -70.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -795.967985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.967985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.967985 (E_RNA) where: Base-Base interactions energy: -563.262 where: short stacking energy: -240.262 Base-Backbone interact. energy: -0.832 local terms energy: -231.873936 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -54.748 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -57.373 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: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -772.982451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.982451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.982451 (E_RNA) where: Base-Base interactions energy: -525.277 where: short stacking energy: -230.784 Base-Backbone interact. energy: -0.557 local terms energy: -247.148145 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -74.593 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: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -720.791342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.791342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.791342 (E_RNA) where: Base-Base interactions energy: -490.553 where: short stacking energy: -233.954 Base-Backbone interact. energy: -0.053 local terms energy: -230.185876 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -72.106 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: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -658.555714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.555714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.555714 (E_RNA) where: Base-Base interactions energy: -464.140 where: short stacking energy: -196.885 Base-Backbone interact. energy: -2.339 local terms energy: -192.077209 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -609.209090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.209090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.209090 (E_RNA) where: Base-Base interactions energy: -401.425 where: short stacking energy: -164.661 Base-Backbone interact. energy: -0.871 local terms energy: -206.913170 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -501.491521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.491521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.491521 (E_RNA) where: Base-Base interactions energy: -313.236 where: short stacking energy: -157.293 Base-Backbone interact. energy: -1.394 local terms energy: -186.861570 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -33.879 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: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -322.544747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.544747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.544747 (E_RNA) where: Base-Base interactions energy: -178.909 where: short stacking energy: -107.457 Base-Backbone interact. energy: -0.733 local terms energy: -142.903593 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -15.147 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: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -205.652730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.652730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.652730 (E_RNA) where: Base-Base interactions energy: -84.936 where: short stacking energy: -71.070 Base-Backbone interact. energy: 1.712 local terms energy: -122.428763 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: 8.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -877.373578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.373578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.373578 (E_RNA) where: Base-Base interactions energy: -635.263 where: short stacking energy: -269.287 Base-Backbone interact. energy: -2.639 local terms energy: -239.471300 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -72.585 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: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -857.588705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.588705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.588705 (E_RNA) where: Base-Base interactions energy: -603.046 where: short stacking energy: -250.067 Base-Backbone interact. energy: -2.165 local terms energy: -252.376902 where: bonds (distance) C4'-P energy: -54.727 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -52.754 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -71.685 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: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -775.317074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.317074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.317074 (E_RNA) where: Base-Base interactions energy: -539.952 where: short stacking energy: -227.108 Base-Backbone interact. energy: -0.949 local terms energy: -234.415997 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -64.697 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: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -749.580738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.580738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.580738 (E_RNA) where: Base-Base interactions energy: -525.568 where: short stacking energy: -221.529 Base-Backbone interact. energy: -1.054 local terms energy: -222.958776 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -58.318 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: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -742.699274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.699274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.699274 (E_RNA) where: Base-Base interactions energy: -506.160 where: short stacking energy: -232.532 Base-Backbone interact. energy: -0.686 local terms energy: -235.853060 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -72.233 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: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -653.057405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.057405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.057405 (E_RNA) where: Base-Base interactions energy: -443.774 where: short stacking energy: -190.247 Base-Backbone interact. energy: 1.877 local terms energy: -211.160146 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -47.910 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: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -604.577569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.577569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.577569 (E_RNA) where: Base-Base interactions energy: -404.681 where: short stacking energy: -178.144 Base-Backbone interact. energy: -1.032 local terms energy: -198.864691 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -27.906 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: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -505.149111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.149111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.149111 (E_RNA) where: Base-Base interactions energy: -312.929 where: short stacking energy: -137.711 Base-Backbone interact. energy: -0.735 local terms energy: -191.485015 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -38.128 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: 248 Temperature: 1.300000 Total energy: -314.325343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.325343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.325343 (E_RNA) where: Base-Base interactions energy: -163.942 where: short stacking energy: -91.275 Base-Backbone interact. energy: 0.840 local terms energy: -151.222894 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -8.364 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: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -213.619475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.619475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.619475 (E_RNA) where: Base-Base interactions energy: -85.146 where: short stacking energy: -68.155 Base-Backbone interact. energy: -0.333 local terms energy: -128.140139 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -873.584206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.584206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.584206 (E_RNA) where: Base-Base interactions energy: -621.472 where: short stacking energy: -254.914 Base-Backbone interact. energy: 0.232 local terms energy: -252.344966 where: bonds (distance) C4'-P energy: -52.027 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -73.635 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: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -836.382515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.382515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.382515 (E_RNA) where: Base-Base interactions energy: -592.348 where: short stacking energy: -241.067 Base-Backbone interact. energy: -1.832 local terms energy: -242.202820 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -76.902 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: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -771.023357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.023357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.023357 (E_RNA) where: Base-Base interactions energy: -549.344 where: short stacking energy: -232.358 Base-Backbone interact. energy: -2.019 local terms energy: -219.660395 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -56.803 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: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -771.868287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.868287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.868287 (E_RNA) where: Base-Base interactions energy: -538.109 where: short stacking energy: -227.260 Base-Backbone interact. energy: -0.883 local terms energy: -232.876407 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -65.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -723.474758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.474758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.474758 (E_RNA) where: Base-Base interactions energy: -487.389 where: short stacking energy: -217.622 Base-Backbone interact. energy: -1.671 local terms energy: -234.414340 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -66.363 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: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -655.604838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.604838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.604838 (E_RNA) where: Base-Base interactions energy: -461.676 where: short stacking energy: -194.022 Base-Backbone interact. energy: 0.472 local terms energy: -194.401056 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -51.713 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: 249 Temperature: 1.200000 Total energy: -605.766170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.766170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.766170 (E_RNA) where: Base-Base interactions energy: -395.725 where: short stacking energy: -179.928 Base-Backbone interact. energy: -0.872 local terms energy: -209.168793 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -35.055 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: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -536.494154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.494154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.494154 (E_RNA) where: Base-Base interactions energy: -345.123 where: short stacking energy: -138.448 Base-Backbone interact. energy: -0.863 local terms energy: -190.508163 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -41.940 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: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -327.586157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.586157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.586157 (E_RNA) where: Base-Base interactions energy: -191.319 where: short stacking energy: -103.923 Base-Backbone interact. energy: 4.008 local terms energy: -140.275286 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -5.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -208.313720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.313720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.313720 (E_RNA) where: Base-Base interactions energy: -88.359 where: short stacking energy: -71.549 Base-Backbone interact. energy: 2.848 local terms energy: -122.803247 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: 4.795 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: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -873.982978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.982978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.982978 (E_RNA) where: Base-Base interactions energy: -612.481 where: short stacking energy: -256.792 Base-Backbone interact. energy: -2.137 local terms energy: -259.365385 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -56.182 flat angles C4'-P-C4' energy: -49.752 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -73.885 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: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -845.381565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.381565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.381565 (E_RNA) where: Base-Base interactions energy: -587.129 where: short stacking energy: -241.288 Base-Backbone interact. energy: -0.663 local terms energy: -257.590091 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -81.176 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: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -789.091776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.091776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.091776 (E_RNA) where: Base-Base interactions energy: -554.614 where: short stacking energy: -236.641 Base-Backbone interact. energy: -0.993 local terms energy: -233.485278 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -63.136 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: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -775.588244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.588244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.588244 (E_RNA) where: Base-Base interactions energy: -527.491 where: short stacking energy: -238.867 Base-Backbone interact. energy: -0.033 local terms energy: -248.063616 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -55.695 flat angles P-C4'-P energy: -34.830 tors. eta vs tors. theta energy: -68.622 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: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -721.248860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.248860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.248860 (E_RNA) where: Base-Base interactions energy: -493.963 where: short stacking energy: -218.023 Base-Backbone interact. energy: -0.366 local terms energy: -226.919856 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -60.041 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: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -620.781915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.781915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.781915 (E_RNA) where: Base-Base interactions energy: -422.487 where: short stacking energy: -173.157 Base-Backbone interact. energy: 2.055 local terms energy: -200.350241 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -615.846526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.846526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.846526 (E_RNA) where: Base-Base interactions energy: -418.181 where: short stacking energy: -176.291 Base-Backbone interact. energy: 3.365 local terms energy: -201.030746 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -50.314 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: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -538.074023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.074023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.074023 (E_RNA) where: Base-Base interactions energy: -357.204 where: short stacking energy: -161.525 Base-Backbone interact. energy: 0.403 local terms energy: -181.273130 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -38.853 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: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -284.338124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.338124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.338124 (E_RNA) where: Base-Base interactions energy: -143.044 where: short stacking energy: -107.253 Base-Backbone interact. energy: -0.460 local terms energy: -140.834091 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -10.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -208.916167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.916167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.916167 (E_RNA) where: Base-Base interactions energy: -65.645 where: short stacking energy: -50.746 Base-Backbone interact. energy: -2.104 local terms energy: -141.167342 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -0.867 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: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -875.804666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.804666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.804666 (E_RNA) where: Base-Base interactions energy: -621.536 where: short stacking energy: -262.172 Base-Backbone interact. energy: -1.090 local terms energy: -253.178513 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -66.382 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: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -840.607214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.607214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.607214 (E_RNA) where: Base-Base interactions energy: -595.154 where: short stacking energy: -236.934 Base-Backbone interact. energy: -0.938 local terms energy: -244.515048 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -74.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -788.423925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.423925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.423925 (E_RNA) where: Base-Base interactions energy: -558.055 where: short stacking energy: -223.813 Base-Backbone interact. energy: 0.987 local terms energy: -231.355773 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -52.046 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -59.351 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: 251 Temperature: 1.050000 Total energy: -790.006110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.006110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.006110 (E_RNA) where: Base-Base interactions energy: -550.268 where: short stacking energy: -251.642 Base-Backbone interact. energy: -0.286 local terms energy: -239.451724 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -74.913 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: 251 Temperature: 1.100000 Total energy: -738.029707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.029707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.029707 (E_RNA) where: Base-Base interactions energy: -507.915 where: short stacking energy: -214.591 Base-Backbone interact. energy: -1.709 local terms energy: -228.405270 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -57.263 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: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -649.729224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.729224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.729224 (E_RNA) where: Base-Base interactions energy: -440.345 where: short stacking energy: -183.488 Base-Backbone interact. energy: 1.569 local terms energy: -210.953251 where: bonds (distance) C4'-P energy: -51.946 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -38.388 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: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -593.247436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.247436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.247436 (E_RNA) where: Base-Base interactions energy: -391.996 where: short stacking energy: -171.152 Base-Backbone interact. energy: -1.544 local terms energy: -199.708175 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -40.424 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: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -530.024318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.024318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.024318 (E_RNA) where: Base-Base interactions energy: -348.007 where: short stacking energy: -166.244 Base-Backbone interact. energy: 2.069 local terms energy: -184.086900 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -36.640 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: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -297.157227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.157227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.157227 (E_RNA) where: Base-Base interactions energy: -153.430 where: short stacking energy: -81.542 Base-Backbone interact. energy: -1.503 local terms energy: -142.224462 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -3.612 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: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -209.363151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.363151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.363151 (E_RNA) where: Base-Base interactions energy: -89.635 where: short stacking energy: -64.866 Base-Backbone interact. energy: 1.988 local terms energy: -121.716420 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -8.335 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: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -867.323820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.323820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.323820 (E_RNA) where: Base-Base interactions energy: -617.380 where: short stacking energy: -254.115 Base-Backbone interact. energy: 0.255 local terms energy: -250.198723 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -42.835 tors. eta vs tors. theta energy: -68.696 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: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -844.351481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.351481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.351481 (E_RNA) where: Base-Base interactions energy: -597.043 where: short stacking energy: -246.567 Base-Backbone interact. energy: 0.280 local terms energy: -247.588254 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -75.192 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: 252 Temperature: 1.000000 Total energy: -797.606823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.606823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.606823 (E_RNA) where: Base-Base interactions energy: -561.201 where: short stacking energy: -224.288 Base-Backbone interact. energy: 0.318 local terms energy: -236.723804 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -52.659 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -63.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -803.208460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.208460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.208460 (E_RNA) where: Base-Base interactions energy: -573.606 where: short stacking energy: -237.743 Base-Backbone interact. energy: 0.820 local terms energy: -230.422207 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -64.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -735.565631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.565631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.565631 (E_RNA) where: Base-Base interactions energy: -515.024 where: short stacking energy: -219.532 Base-Backbone interact. energy: 0.196 local terms energy: -220.738361 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -62.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -629.316173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.316173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.316173 (E_RNA) where: Base-Base interactions energy: -429.217 where: short stacking energy: -171.602 Base-Backbone interact. energy: 0.381 local terms energy: -200.481059 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -619.863283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.863283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.863283 (E_RNA) where: Base-Base interactions energy: -439.485 where: short stacking energy: -167.985 Base-Backbone interact. energy: 2.229 local terms energy: -182.606717 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -560.165919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.165919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.165919 (E_RNA) where: Base-Base interactions energy: -364.459 where: short stacking energy: -157.840 Base-Backbone interact. energy: -2.285 local terms energy: -193.422439 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -39.650 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: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -294.306794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.306794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.306794 (E_RNA) where: Base-Base interactions energy: -164.970 where: short stacking energy: -82.684 Base-Backbone interact. energy: -1.134 local terms energy: -128.203187 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -11.018 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: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -193.111209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.111209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.111209 (E_RNA) where: Base-Base interactions energy: -83.763 where: short stacking energy: -55.808 Base-Backbone interact. energy: -1.223 local terms energy: -108.125522 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -15.416 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -875.714382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.714382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.714382 (E_RNA) where: Base-Base interactions energy: -611.545 where: short stacking energy: -251.027 Base-Backbone interact. energy: -1.507 local terms energy: -262.663216 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -43.590 tors. eta vs tors. theta energy: -73.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -801.597172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.597172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.597172 (E_RNA) where: Base-Base interactions energy: -549.704 where: short stacking energy: -238.940 Base-Backbone interact. energy: 1.134 local terms energy: -253.028048 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -53.862 flat angles P-C4'-P energy: -42.202 tors. eta vs tors. theta energy: -65.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -820.531662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.531662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.531662 (E_RNA) where: Base-Base interactions energy: -571.037 where: short stacking energy: -243.639 Base-Backbone interact. energy: -1.460 local terms energy: -248.035471 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -74.651 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: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -791.224587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.224587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.224587 (E_RNA) where: Base-Base interactions energy: -551.551 where: short stacking energy: -228.324 Base-Backbone interact. energy: -1.368 local terms energy: -238.304764 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -61.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -714.395319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.395319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.395319 (E_RNA) where: Base-Base interactions energy: -501.883 where: short stacking energy: -211.680 Base-Backbone interact. energy: -0.833 local terms energy: -211.679466 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -56.308 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: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -649.069500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.069500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.069500 (E_RNA) where: Base-Base interactions energy: -440.215 where: short stacking energy: -180.802 Base-Backbone interact. energy: -4.133 local terms energy: -204.721657 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -55.910 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -647.100919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.100919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.100919 (E_RNA) where: Base-Base interactions energy: -450.694 where: short stacking energy: -190.007 Base-Backbone interact. energy: -2.032 local terms energy: -194.375604 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -46.512 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: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -564.163517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.163517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.163517 (E_RNA) where: Base-Base interactions energy: -376.462 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.732 local terms energy: -186.970030 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -40.994 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: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -303.128273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.128273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.128273 (E_RNA) where: Base-Base interactions energy: -148.114 where: short stacking energy: -85.533 Base-Backbone interact. energy: -1.544 local terms energy: -153.470793 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -7.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -203.550057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.550057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.550057 (E_RNA) where: Base-Base interactions energy: -65.562 where: short stacking energy: -48.897 Base-Backbone interact. energy: 1.209 local terms energy: -139.197412 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -19.521 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: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -867.869376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.869376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.869376 (E_RNA) where: Base-Base interactions energy: -623.595 where: short stacking energy: -249.236 Base-Backbone interact. energy: -0.090 local terms energy: -244.183943 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -73.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -808.553858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.553858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.553858 (E_RNA) where: Base-Base interactions energy: -568.047 where: short stacking energy: -240.346 Base-Backbone interact. energy: -0.138 local terms energy: -240.368875 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -70.418 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: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -831.603833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.603833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.603833 (E_RNA) where: Base-Base interactions energy: -577.417 where: short stacking energy: -227.849 Base-Backbone interact. energy: -1.126 local terms energy: -253.060197 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -40.853 tors. eta vs tors. theta energy: -75.853 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: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -789.233758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.233758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.233758 (E_RNA) where: Base-Base interactions energy: -545.505 where: short stacking energy: -223.849 Base-Backbone interact. energy: -1.075 local terms energy: -242.654629 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -61.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -685.917876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.917876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.917876 (E_RNA) where: Base-Base interactions energy: -457.891 where: short stacking energy: -201.366 Base-Backbone interact. energy: -2.395 local terms energy: -225.631547 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -651.162501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.162501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.162501 (E_RNA) where: Base-Base interactions energy: -445.479 where: short stacking energy: -195.278 Base-Backbone interact. energy: 0.314 local terms energy: -205.997442 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -620.816638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.816638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.816638 (E_RNA) where: Base-Base interactions energy: -417.411 where: short stacking energy: -174.416 Base-Backbone interact. energy: -0.204 local terms energy: -203.200844 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -576.566147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.566147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.566147 (E_RNA) where: Base-Base interactions energy: -376.504 where: short stacking energy: -170.247 Base-Backbone interact. energy: -0.302 local terms energy: -199.760331 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -327.012127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.012127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.012127 (E_RNA) where: Base-Base interactions energy: -194.090 where: short stacking energy: -96.856 Base-Backbone interact. energy: -0.339 local terms energy: -132.582820 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -8.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -245.728264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.728264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.728264 (E_RNA) where: Base-Base interactions energy: -108.899 where: short stacking energy: -66.199 Base-Backbone interact. energy: 0.912 local terms energy: -137.740603 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -2.153 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: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -872.591816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.591816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.591816 (E_RNA) where: Base-Base interactions energy: -618.756 where: short stacking energy: -252.428 Base-Backbone interact. energy: -1.289 local terms energy: -252.546872 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -69.260 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: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -820.933841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.933841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.933841 (E_RNA) where: Base-Base interactions energy: -573.765 where: short stacking energy: -239.237 Base-Backbone interact. energy: -0.160 local terms energy: -247.009298 where: bonds (distance) C4'-P energy: -55.808 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -74.393 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: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -777.383446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.383446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.383446 (E_RNA) where: Base-Base interactions energy: -538.263 where: short stacking energy: -226.518 Base-Backbone interact. energy: 0.570 local terms energy: -239.690825 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -55.498 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -64.279 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: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -793.321213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.321213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.321213 (E_RNA) where: Base-Base interactions energy: -565.575 where: short stacking energy: -243.283 Base-Backbone interact. energy: -0.486 local terms energy: -227.260308 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -65.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -687.551873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.551873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.551873 (E_RNA) where: Base-Base interactions energy: -465.712 where: short stacking energy: -209.353 Base-Backbone interact. energy: 0.847 local terms energy: -222.687377 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -64.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -641.143355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.143355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.143355 (E_RNA) where: Base-Base interactions energy: -444.630 where: short stacking energy: -181.602 Base-Backbone interact. energy: 1.668 local terms energy: -198.181687 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -26.189 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -578.922294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.922294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.922294 (E_RNA) where: Base-Base interactions energy: -380.012 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.691 local terms energy: -198.218752 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -40.969 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: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -561.161229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.161229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.161229 (E_RNA) where: Base-Base interactions energy: -350.910 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.433 local terms energy: -209.818117 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -49.180 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -39.856 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: 255 Temperature: 1.300000 Total energy: -383.956780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.956780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.956780 (E_RNA) where: Base-Base interactions energy: -230.719 where: short stacking energy: -107.185 Base-Backbone interact. energy: 1.036 local terms energy: -154.274367 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -16.948 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: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -211.001192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.001192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.001192 (E_RNA) where: Base-Base interactions energy: -79.773 where: short stacking energy: -64.944 Base-Backbone interact. energy: 0.508 local terms energy: -131.735991 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: 2.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -875.813342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.813342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.813342 (E_RNA) where: Base-Base interactions energy: -608.726 where: short stacking energy: -239.163 Base-Backbone interact. energy: -1.850 local terms energy: -265.237854 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -53.936 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -38.616 tors. eta vs tors. theta energy: -74.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -818.643698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.643698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.643698 (E_RNA) where: Base-Base interactions energy: -579.588 where: short stacking energy: -232.278 Base-Backbone interact. energy: -2.127 local terms energy: -236.928548 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -74.759 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: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -787.176063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.176063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.176063 (E_RNA) where: Base-Base interactions energy: -550.220 where: short stacking energy: -235.552 Base-Backbone interact. energy: 2.737 local terms energy: -239.692770 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -69.747 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: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -776.024571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.024571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.024571 (E_RNA) where: Base-Base interactions energy: -535.051 where: short stacking energy: -218.370 Base-Backbone interact. energy: -0.998 local terms energy: -239.975748 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -54.449 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -55.826 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: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -720.262864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.262864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.262864 (E_RNA) where: Base-Base interactions energy: -490.743 where: short stacking energy: -204.696 Base-Backbone interact. energy: 1.075 local terms energy: -230.594174 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -59.158 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: 256 Temperature: 1.150000 Total energy: -667.824927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.824927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.824927 (E_RNA) where: Base-Base interactions energy: -442.249 where: short stacking energy: -184.126 Base-Backbone interact. energy: -0.199 local terms energy: -225.376905 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -39.165 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -609.079542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.079542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.079542 (E_RNA) where: Base-Base interactions energy: -390.472 where: short stacking energy: -177.444 Base-Backbone interact. energy: -0.588 local terms energy: -218.019427 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -53.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -524.570845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.570845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.570845 (E_RNA) where: Base-Base interactions energy: -360.948 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.958 local terms energy: -162.665022 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -26.384 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: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -332.601590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.601590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.601590 (E_RNA) where: Base-Base interactions energy: -175.806 where: short stacking energy: -108.497 Base-Backbone interact. energy: -0.187 local terms energy: -156.608049 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -5.072 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: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -200.728115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.728115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.728115 (E_RNA) where: Base-Base interactions energy: -73.185 where: short stacking energy: -64.490 Base-Backbone interact. energy: -0.921 local terms energy: -126.621988 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: 0.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -884.760968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.760968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.760968 (E_RNA) where: Base-Base interactions energy: -637.436 where: short stacking energy: -257.739 Base-Backbone interact. energy: 3.244 local terms energy: -250.568489 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -68.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -838.829767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.829767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.829767 (E_RNA) where: Base-Base interactions energy: -592.493 where: short stacking energy: -244.748 Base-Backbone interact. energy: -0.533 local terms energy: -245.803878 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -39.473 tors. eta vs tors. theta energy: -66.699 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: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -783.254088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.254088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.254088 (E_RNA) where: Base-Base interactions energy: -541.331 where: short stacking energy: -236.015 Base-Backbone interact. energy: -1.081 local terms energy: -240.841327 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -54.415 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -67.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -779.020795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.020795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.020795 (E_RNA) where: Base-Base interactions energy: -552.947 where: short stacking energy: -226.453 Base-Backbone interact. energy: -1.833 local terms energy: -224.241561 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -57.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -699.066553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.066553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.066553 (E_RNA) where: Base-Base interactions energy: -471.597 where: short stacking energy: -195.010 Base-Backbone interact. energy: -1.119 local terms energy: -226.351046 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -52.647 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: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -675.182019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.182019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.182019 (E_RNA) where: Base-Base interactions energy: -463.279 where: short stacking energy: -194.044 Base-Backbone interact. energy: -0.130 local terms energy: -211.773039 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -54.314 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: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -589.079705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.079705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.079705 (E_RNA) where: Base-Base interactions energy: -401.791 where: short stacking energy: -186.496 Base-Backbone interact. energy: -0.379 local terms energy: -186.909204 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -47.760 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: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -525.657619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.657619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.657619 (E_RNA) where: Base-Base interactions energy: -335.562 where: short stacking energy: -128.196 Base-Backbone interact. energy: -0.983 local terms energy: -189.112119 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -320.056939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.056939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.056939 (E_RNA) where: Base-Base interactions energy: -181.476 where: short stacking energy: -90.324 Base-Backbone interact. energy: 0.801 local terms energy: -139.382451 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -9.287 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: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -207.876362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.876362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.876362 (E_RNA) where: Base-Base interactions energy: -81.202 where: short stacking energy: -62.789 Base-Backbone interact. energy: 0.317 local terms energy: -126.991014 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: 1.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -876.750221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.750221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.750221 (E_RNA) where: Base-Base interactions energy: -615.958 where: short stacking energy: -257.328 Base-Backbone interact. energy: -1.874 local terms energy: -258.918167 where: bonds (distance) C4'-P energy: -51.361 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -40.301 tors. eta vs tors. theta energy: -71.205 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: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -863.655255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.655255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.655255 (E_RNA) where: Base-Base interactions energy: -607.088 where: short stacking energy: -239.453 Base-Backbone interact. energy: -1.187 local terms energy: -255.380565 where: bonds (distance) C4'-P energy: -49.824 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -54.736 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -75.010 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: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -793.851545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.851545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.851545 (E_RNA) where: Base-Base interactions energy: -543.015 where: short stacking energy: -230.765 Base-Backbone interact. energy: -1.258 local terms energy: -249.578828 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -52.252 flat angles P-C4'-P energy: -38.299 tors. eta vs tors. theta energy: -64.038 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: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -785.576394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.576394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.576394 (E_RNA) where: Base-Base interactions energy: -550.065 where: short stacking energy: -228.461 Base-Backbone interact. energy: -1.429 local terms energy: -234.082553 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -58.525 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: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -697.237133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.237133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.237133 (E_RNA) where: Base-Base interactions energy: -490.658 where: short stacking energy: -222.125 Base-Backbone interact. energy: -0.514 local terms energy: -206.065888 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -60.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -668.990976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.990976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.990976 (E_RNA) where: Base-Base interactions energy: -460.324 where: short stacking energy: -191.261 Base-Backbone interact. energy: -1.290 local terms energy: -207.377543 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -37.721 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: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -595.146341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.146341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.146341 (E_RNA) where: Base-Base interactions energy: -404.954 where: short stacking energy: -163.999 Base-Backbone interact. energy: -2.036 local terms energy: -188.156683 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -47.362 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: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -505.491680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.491680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.491680 (E_RNA) where: Base-Base interactions energy: -324.145 where: short stacking energy: -143.261 Base-Backbone interact. energy: -0.626 local terms energy: -180.720569 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -32.321 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: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -333.093847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.093847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.093847 (E_RNA) where: Base-Base interactions energy: -181.790 where: short stacking energy: -88.477 Base-Backbone interact. energy: 5.768 local terms energy: -157.072134 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -10.802 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: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -223.387443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.387443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.387443 (E_RNA) where: Base-Base interactions energy: -77.028 where: short stacking energy: -76.904 Base-Backbone interact. energy: 1.436 local terms energy: -147.795038 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -7.971 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: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -885.518584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.518584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.518584 (E_RNA) where: Base-Base interactions energy: -621.365 where: short stacking energy: -254.429 Base-Backbone interact. energy: -1.246 local terms energy: -262.907752 where: bonds (distance) C4'-P energy: -52.536 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -70.248 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: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -850.121043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.121043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.121043 (E_RNA) where: Base-Base interactions energy: -600.722 where: short stacking energy: -245.580 Base-Backbone interact. energy: -1.860 local terms energy: -247.539666 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -73.832 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: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -798.800698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.800698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.800698 (E_RNA) where: Base-Base interactions energy: -548.703 where: short stacking energy: -237.662 Base-Backbone interact. energy: 0.420 local terms energy: -250.517666 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -75.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -771.982624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.982624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.982624 (E_RNA) where: Base-Base interactions energy: -548.968 where: short stacking energy: -227.942 Base-Backbone interact. energy: 4.181 local terms energy: -227.195335 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -62.369 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: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -694.319203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.319203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.319203 (E_RNA) where: Base-Base interactions energy: -469.889 where: short stacking energy: -210.300 Base-Backbone interact. energy: -1.417 local terms energy: -223.013341 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -59.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -665.912529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.912529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.912529 (E_RNA) where: Base-Base interactions energy: -463.168 where: short stacking energy: -192.047 Base-Backbone interact. energy: 0.311 local terms energy: -203.055153 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -51.230 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: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -597.482283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.482283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.482283 (E_RNA) where: Base-Base interactions energy: -408.772 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.695 local terms energy: -188.015138 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -43.772 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: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -471.336545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.336545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.336545 (E_RNA) where: Base-Base interactions energy: -316.086 where: short stacking energy: -130.097 Base-Backbone interact. energy: 3.453 local terms energy: -158.703803 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -18.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -308.058387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.058387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.058387 (E_RNA) where: Base-Base interactions energy: -151.566 where: short stacking energy: -95.147 Base-Backbone interact. energy: -1.760 local terms energy: -154.732158 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -12.049 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: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -207.955774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.955774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.955774 (E_RNA) where: Base-Base interactions energy: -83.590 where: short stacking energy: -58.787 Base-Backbone interact. energy: -1.054 local terms energy: -123.312040 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -2.011 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: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -887.488411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.488411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.488411 (E_RNA) where: Base-Base interactions energy: -630.289 where: short stacking energy: -254.260 Base-Backbone interact. energy: 2.187 local terms energy: -259.387064 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -53.504 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -73.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -833.737744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.737744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.737744 (E_RNA) where: Base-Base interactions energy: -585.349 where: short stacking energy: -242.682 Base-Backbone interact. energy: -0.556 local terms energy: -247.832820 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -73.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -816.836416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.836416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.836416 (E_RNA) where: Base-Base interactions energy: -560.825 where: short stacking energy: -243.451 Base-Backbone interact. energy: -0.661 local terms energy: -255.350394 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -73.248 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: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -769.695567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.695567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.695567 (E_RNA) where: Base-Base interactions energy: -558.336 where: short stacking energy: -217.287 Base-Backbone interact. energy: 1.416 local terms energy: -212.775580 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -57.016 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: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -697.575785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.575785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.575785 (E_RNA) where: Base-Base interactions energy: -474.190 where: short stacking energy: -209.925 Base-Backbone interact. energy: 1.218 local terms energy: -224.604528 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -35.465 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: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -667.810718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.810718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.810718 (E_RNA) where: Base-Base interactions energy: -458.758 where: short stacking energy: -178.466 Base-Backbone interact. energy: -1.180 local terms energy: -207.873003 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -575.008900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.008900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.008900 (E_RNA) where: Base-Base interactions energy: -377.790 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.154 local terms energy: -197.065324 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -47.394 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: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -465.811634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.811634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.811634 (E_RNA) where: Base-Base interactions energy: -294.621 where: short stacking energy: -139.443 Base-Backbone interact. energy: -0.311 local terms energy: -170.880622 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -27.533 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: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -322.461721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.461721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.461721 (E_RNA) where: Base-Base interactions energy: -190.921 where: short stacking energy: -105.314 Base-Backbone interact. energy: 0.331 local terms energy: -131.871434 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -10.420 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: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -211.075831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.075831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.075831 (E_RNA) where: Base-Base interactions energy: -67.208 where: short stacking energy: -64.866 Base-Backbone interact. energy: -1.676 local terms energy: -142.192061 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: 4.295 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: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -886.108016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.108016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.108016 (E_RNA) where: Base-Base interactions energy: -623.667 where: short stacking energy: -258.536 Base-Backbone interact. energy: -0.894 local terms energy: -261.547061 where: bonds (distance) C4'-P energy: -53.144 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -69.750 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: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -828.984765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.984765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.984765 (E_RNA) where: Base-Base interactions energy: -587.830 where: short stacking energy: -246.006 Base-Backbone interact. energy: 0.561 local terms energy: -241.715700 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -49.973 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -74.548 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: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -830.436468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.436468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.436468 (E_RNA) where: Base-Base interactions energy: -576.603 where: short stacking energy: -250.926 Base-Backbone interact. energy: 0.227 local terms energy: -254.060179 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -41.489 tors. eta vs tors. theta energy: -66.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -763.604635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.604635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.604635 (E_RNA) where: Base-Base interactions energy: -527.187 where: short stacking energy: -219.292 Base-Backbone interact. energy: -1.047 local terms energy: -235.370628 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -57.896 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: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -707.194685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.194685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.194685 (E_RNA) where: Base-Base interactions energy: -475.410 where: short stacking energy: -218.364 Base-Backbone interact. energy: -0.678 local terms energy: -231.106921 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -63.079 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: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -665.609551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.609551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.609551 (E_RNA) where: Base-Base interactions energy: -451.741 where: short stacking energy: -188.038 Base-Backbone interact. energy: -1.052 local terms energy: -212.816226 where: bonds (distance) C4'-P energy: -51.752 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -39.618 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: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -599.247949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.247949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.247949 (E_RNA) where: Base-Base interactions energy: -405.471 where: short stacking energy: -175.353 Base-Backbone interact. energy: 0.049 local terms energy: -193.826029 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -52.004 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: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -484.501587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.501587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.501587 (E_RNA) where: Base-Base interactions energy: -302.300 where: short stacking energy: -139.334 Base-Backbone interact. energy: -0.915 local terms energy: -181.287115 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -28.211 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: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -315.664757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.664757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.664757 (E_RNA) where: Base-Base interactions energy: -173.869 where: short stacking energy: -106.790 Base-Backbone interact. energy: -0.047 local terms energy: -141.748674 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -13.159 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: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -232.332256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.332256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.332256 (E_RNA) where: Base-Base interactions energy: -110.372 where: short stacking energy: -74.047 Base-Backbone interact. energy: 1.881 local terms energy: -123.841106 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -16.200 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -878.362604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.362604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.362604 (E_RNA) where: Base-Base interactions energy: -615.626 where: short stacking energy: -261.557 Base-Backbone interact. energy: -0.838 local terms energy: -261.897998 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -75.156 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: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -837.404908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.404908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.404908 (E_RNA) where: Base-Base interactions energy: -591.014 where: short stacking energy: -241.880 Base-Backbone interact. energy: -0.196 local terms energy: -246.195229 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -69.424 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: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -802.940807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.940807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.940807 (E_RNA) where: Base-Base interactions energy: -561.880 where: short stacking energy: -225.270 Base-Backbone interact. energy: -0.210 local terms energy: -240.851427 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -68.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -768.185812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.185812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.185812 (E_RNA) where: Base-Base interactions energy: -538.492 where: short stacking energy: -228.944 Base-Backbone interact. energy: 2.422 local terms energy: -232.116711 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -54.740 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -59.361 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: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -727.232570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.232570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.232570 (E_RNA) where: Base-Base interactions energy: -485.844 where: short stacking energy: -225.613 Base-Backbone interact. energy: -1.707 local terms energy: -239.681492 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -63.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -660.925308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.925308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.925308 (E_RNA) where: Base-Base interactions energy: -446.184 where: short stacking energy: -189.711 Base-Backbone interact. energy: -0.102 local terms energy: -214.639806 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -595.254904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.254904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.254904 (E_RNA) where: Base-Base interactions energy: -397.391 where: short stacking energy: -154.804 Base-Backbone interact. energy: -1.416 local terms energy: -196.448345 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -40.325 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: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -499.028109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.028109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.028109 (E_RNA) where: Base-Base interactions energy: -329.720 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.741 local terms energy: -168.566891 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -30.865 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: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -234.482534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.482534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.482534 (E_RNA) where: Base-Base interactions energy: -83.553 where: short stacking energy: -70.746 Base-Backbone interact. energy: -1.336 local terms energy: -149.593307 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -3.974 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: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -304.393046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.393046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.393046 (E_RNA) where: Base-Base interactions energy: -173.347 where: short stacking energy: -86.929 Base-Backbone interact. energy: -3.568 local terms energy: -127.478369 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -7.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -881.444550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.444550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.444550 (E_RNA) where: Base-Base interactions energy: -613.966 where: short stacking energy: -263.703 Base-Backbone interact. energy: -0.610 local terms energy: -266.868685 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -54.651 flat angles P-C4'-P energy: -44.715 tors. eta vs tors. theta energy: -73.924 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: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -842.455209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.455209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.455209 (E_RNA) where: Base-Base interactions energy: -593.509 where: short stacking energy: -229.538 Base-Backbone interact. energy: 2.101 local terms energy: -251.047053 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -68.967 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: 263 Temperature: 1.000000 Total energy: -804.782344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.782344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.782344 (E_RNA) where: Base-Base interactions energy: -559.385 where: short stacking energy: -231.244 Base-Backbone interact. energy: -0.748 local terms energy: -244.649368 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -66.822 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: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -758.955238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.955238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.955238 (E_RNA) where: Base-Base interactions energy: -534.883 where: short stacking energy: -223.344 Base-Backbone interact. energy: 1.972 local terms energy: -226.044044 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -706.354465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.354465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.354465 (E_RNA) where: Base-Base interactions energy: -480.795 where: short stacking energy: -223.600 Base-Backbone interact. energy: -0.086 local terms energy: -225.473511 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -62.205 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: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -671.297721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.297721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.297721 (E_RNA) where: Base-Base interactions energy: -457.790 where: short stacking energy: -187.988 Base-Backbone interact. energy: -0.788 local terms energy: -212.719298 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -50.075 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: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -591.521160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.521160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.521160 (E_RNA) where: Base-Base interactions energy: -405.189 where: short stacking energy: -159.398 Base-Backbone interact. energy: 0.665 local terms energy: -186.996991 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -32.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -514.191478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.191478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.191478 (E_RNA) where: Base-Base interactions energy: -349.104 where: short stacking energy: -148.711 Base-Backbone interact. energy: -0.663 local terms energy: -164.423846 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -26.390 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: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -214.077111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.077111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.077111 (E_RNA) where: Base-Base interactions energy: -80.616 where: short stacking energy: -64.473 Base-Backbone interact. energy: 1.450 local terms energy: -134.911854 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: 7.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -302.943912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.943912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.943912 (E_RNA) where: Base-Base interactions energy: -177.991 where: short stacking energy: -90.204 Base-Backbone interact. energy: 1.556 local terms energy: -126.509390 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -2.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -871.981403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.981403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.981403 (E_RNA) where: Base-Base interactions energy: -611.122 where: short stacking energy: -249.731 Base-Backbone interact. energy: -2.590 local terms energy: -258.269429 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -79.075 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: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -833.764626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.764626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.764626 (E_RNA) where: Base-Base interactions energy: -594.768 where: short stacking energy: -246.415 Base-Backbone interact. energy: -1.782 local terms energy: -237.215035 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -69.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -813.978129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.978129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.978129 (E_RNA) where: Base-Base interactions energy: -571.686 where: short stacking energy: -247.675 Base-Backbone interact. energy: -0.579 local terms energy: -241.713588 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -75.216 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: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -759.453759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.453759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.453759 (E_RNA) where: Base-Base interactions energy: -533.871 where: short stacking energy: -220.063 Base-Backbone interact. energy: -0.874 local terms energy: -224.708475 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -56.138 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: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -731.032909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.032909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.032909 (E_RNA) where: Base-Base interactions energy: -502.726 where: short stacking energy: -227.643 Base-Backbone interact. energy: -3.099 local terms energy: -225.207479 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -54.375 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -60.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -689.806644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.806644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.806644 (E_RNA) where: Base-Base interactions energy: -469.972 where: short stacking energy: -200.691 Base-Backbone interact. energy: -2.372 local terms energy: -217.462436 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -37.147 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: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -555.370449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.370449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.370449 (E_RNA) where: Base-Base interactions energy: -363.860 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.713 local terms energy: -190.797013 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -37.146 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: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -508.752412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.752412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.752412 (E_RNA) where: Base-Base interactions energy: -343.971 where: short stacking energy: -144.916 Base-Backbone interact. energy: -1.262 local terms energy: -163.519575 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -36.850 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: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -304.485785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.485785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.485785 (E_RNA) where: Base-Base interactions energy: -168.355 where: short stacking energy: -89.746 Base-Backbone interact. energy: -0.572 local terms energy: -135.558484 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: 6.012 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: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -223.932428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.932428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.932428 (E_RNA) where: Base-Base interactions energy: -87.039 where: short stacking energy: -74.173 Base-Backbone interact. energy: 0.465 local terms energy: -137.357763 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -15.937 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -865.580570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.580570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.580570 (E_RNA) where: Base-Base interactions energy: -620.503 where: short stacking energy: -253.435 Base-Backbone interact. energy: -0.091 local terms energy: -244.986233 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -69.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -819.799352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.799352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.799352 (E_RNA) where: Base-Base interactions energy: -564.962 where: short stacking energy: -240.612 Base-Backbone interact. energy: -1.228 local terms energy: -253.608769 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -73.989 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: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -825.708005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.708005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.708005 (E_RNA) where: Base-Base interactions energy: -588.763 where: short stacking energy: -233.238 Base-Backbone interact. energy: -1.051 local terms energy: -235.893913 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -71.648 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: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -743.792611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.792611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.792611 (E_RNA) where: Base-Base interactions energy: -501.004 where: short stacking energy: -232.537 Base-Backbone interact. energy: -1.600 local terms energy: -241.188382 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -67.106 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: 265 Temperature: 1.100000 Total energy: -737.084071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.084071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.084071 (E_RNA) where: Base-Base interactions energy: -526.990 where: short stacking energy: -227.099 Base-Backbone interact. energy: 0.826 local terms energy: -210.919971 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -55.933 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: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -672.994682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.994682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.994682 (E_RNA) where: Base-Base interactions energy: -467.945 where: short stacking energy: -190.936 Base-Backbone interact. energy: -1.346 local terms energy: -203.703790 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -562.096597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.096597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.096597 (E_RNA) where: Base-Base interactions energy: -352.890 where: short stacking energy: -156.211 Base-Backbone interact. energy: -0.282 local terms energy: -208.924946 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -41.088 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: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -479.989454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.989454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.989454 (E_RNA) where: Base-Base interactions energy: -317.638 where: short stacking energy: -146.829 Base-Backbone interact. energy: 0.727 local terms energy: -163.078348 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -22.791 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: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -300.169383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.169383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.169383 (E_RNA) where: Base-Base interactions energy: -170.612 where: short stacking energy: -93.418 Base-Backbone interact. energy: 0.641 local terms energy: -130.199026 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -3.125 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: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -210.099041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.099041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.099041 (E_RNA) where: Base-Base interactions energy: -70.398 where: short stacking energy: -67.184 Base-Backbone interact. energy: 1.432 local terms energy: -141.133300 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -25.840 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: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -881.122355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.122355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.122355 (E_RNA) where: Base-Base interactions energy: -613.656 where: short stacking energy: -261.293 Base-Backbone interact. energy: 0.775 local terms energy: -268.241291 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -52.189 flat angles C4'-P-C4' energy: -54.923 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -72.957 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: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -812.057982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.057982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.057982 (E_RNA) where: Base-Base interactions energy: -550.165 where: short stacking energy: -249.138 Base-Backbone interact. energy: -2.605 local terms energy: -259.288336 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -54.601 flat angles P-C4'-P energy: -42.442 tors. eta vs tors. theta energy: -72.067 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: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -841.203891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.203891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.203891 (E_RNA) where: Base-Base interactions energy: -602.099 where: short stacking energy: -251.799 Base-Backbone interact. energy: -0.910 local terms energy: -238.194678 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -75.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -742.242847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.242847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.242847 (E_RNA) where: Base-Base interactions energy: -499.884 where: short stacking energy: -242.829 Base-Backbone interact. energy: -1.922 local terms energy: -240.436224 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -72.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -739.704189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.704189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.704189 (E_RNA) where: Base-Base interactions energy: -526.083 where: short stacking energy: -220.614 Base-Backbone interact. energy: 0.591 local terms energy: -214.211728 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -53.290 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: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -673.303611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.303611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.303611 (E_RNA) where: Base-Base interactions energy: -456.478 where: short stacking energy: -193.182 Base-Backbone interact. energy: -1.024 local terms energy: -215.801518 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -51.472 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: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -572.622364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.622364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.622364 (E_RNA) where: Base-Base interactions energy: -371.170 where: short stacking energy: -158.062 Base-Backbone interact. energy: -0.205 local terms energy: -201.246701 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -42.112 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: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -472.592360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.592360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.592360 (E_RNA) where: Base-Base interactions energy: -307.189 where: short stacking energy: -141.761 Base-Backbone interact. energy: -0.469 local terms energy: -164.933920 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -23.353 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: 266 Temperature: 1.300000 Total energy: -283.239054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.239054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.239054 (E_RNA) where: Base-Base interactions energy: -157.855 where: short stacking energy: -76.282 Base-Backbone interact. energy: 0.719 local terms energy: -126.103522 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -4.028 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: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -224.270210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.270210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.270210 (E_RNA) where: Base-Base interactions energy: -92.609 where: short stacking energy: -89.927 Base-Backbone interact. energy: -0.145 local terms energy: -131.515376 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -9.355 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: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -874.640186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.640186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.640186 (E_RNA) where: Base-Base interactions energy: -623.849 where: short stacking energy: -264.307 Base-Backbone interact. energy: -0.712 local terms energy: -250.079222 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -41.144 tors. eta vs tors. theta energy: -74.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -844.078170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.078170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.078170 (E_RNA) where: Base-Base interactions energy: -582.166 where: short stacking energy: -245.019 Base-Backbone interact. energy: -0.292 local terms energy: -261.619949 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -51.801 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -76.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -816.803523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.803523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.803523 (E_RNA) where: Base-Base interactions energy: -572.257 where: short stacking energy: -253.686 Base-Backbone interact. energy: -1.882 local terms energy: -242.663916 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -69.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -748.799347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.799347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.799347 (E_RNA) where: Base-Base interactions energy: -520.398 where: short stacking energy: -207.399 Base-Backbone interact. energy: 0.986 local terms energy: -229.387479 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -50.936 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -51.400 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: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -713.576794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.576794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.576794 (E_RNA) where: Base-Base interactions energy: -484.236 where: short stacking energy: -217.824 Base-Backbone interact. energy: -0.555 local terms energy: -228.785128 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -54.919 flat angles P-C4'-P energy: -40.971 tors. eta vs tors. theta energy: -56.547 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: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -695.512696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.512696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.512696 (E_RNA) where: Base-Base interactions energy: -482.968 where: short stacking energy: -205.931 Base-Backbone interact. energy: -0.302 local terms energy: -212.242918 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -62.145 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: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -560.701134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.701134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.701134 (E_RNA) where: Base-Base interactions energy: -377.983 where: short stacking energy: -152.953 Base-Backbone interact. energy: -1.179 local terms energy: -181.539038 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -34.014 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: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -508.751833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.751833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.751833 (E_RNA) where: Base-Base interactions energy: -332.930 where: short stacking energy: -159.458 Base-Backbone interact. energy: -0.340 local terms energy: -175.481471 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -36.932 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: 267 Temperature: 1.300000 Total energy: -306.651837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.651837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.651837 (E_RNA) where: Base-Base interactions energy: -151.523 where: short stacking energy: -104.395 Base-Backbone interact. energy: 0.323 local terms energy: -155.451614 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -13.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -213.827064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.827064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.827064 (E_RNA) where: Base-Base interactions energy: -78.196 where: short stacking energy: -74.922 Base-Backbone interact. energy: 0.920 local terms energy: -136.551072 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: 3.702 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: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -892.942591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.942591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.942591 (E_RNA) where: Base-Base interactions energy: -623.138 where: short stacking energy: -254.756 Base-Backbone interact. energy: -1.065 local terms energy: -268.739611 where: bonds (distance) C4'-P energy: -49.169 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -79.187 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: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -845.155719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.155719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.155719 (E_RNA) where: Base-Base interactions energy: -594.329 where: short stacking energy: -243.602 Base-Backbone interact. energy: -0.676 local terms energy: -250.150236 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -70.790 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: 268 Temperature: 1.000000 Total energy: -795.179062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.179062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.179062 (E_RNA) where: Base-Base interactions energy: -563.370 where: short stacking energy: -233.482 Base-Backbone interact. energy: -1.460 local terms energy: -230.349464 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -62.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -740.778741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.778741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.778741 (E_RNA) where: Base-Base interactions energy: -517.664 where: short stacking energy: -219.263 Base-Backbone interact. energy: -1.405 local terms energy: -221.709963 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -59.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -728.998873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.998873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.998873 (E_RNA) where: Base-Base interactions energy: -501.298 where: short stacking energy: -210.980 Base-Backbone interact. energy: -1.270 local terms energy: -226.431791 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -42.358 tors. eta vs tors. theta energy: -59.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -669.924204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.924204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.924204 (E_RNA) where: Base-Base interactions energy: -459.147 where: short stacking energy: -199.794 Base-Backbone interact. energy: 0.362 local terms energy: -211.138718 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -52.931 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -51.102 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: 268 Temperature: 1.200000 Total energy: -576.714056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.714056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.714056 (E_RNA) where: Base-Base interactions energy: -374.242 where: short stacking energy: -167.679 Base-Backbone interact. energy: -1.385 local terms energy: -201.086766 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -38.607 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: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -509.478484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.478484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.478484 (E_RNA) where: Base-Base interactions energy: -332.026 where: short stacking energy: -149.944 Base-Backbone interact. energy: -1.700 local terms energy: -175.752986 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -31.291 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: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -280.643276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.643276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.643276 (E_RNA) where: Base-Base interactions energy: -154.377 where: short stacking energy: -92.677 Base-Backbone interact. energy: -0.817 local terms energy: -125.449262 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -12.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -199.086553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.086553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.086553 (E_RNA) where: Base-Base interactions energy: -76.090 where: short stacking energy: -57.049 Base-Backbone interact. energy: 0.358 local terms energy: -123.354196 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: 13.319 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: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -892.931001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.931001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.931001 (E_RNA) where: Base-Base interactions energy: -637.643 where: short stacking energy: -259.810 Base-Backbone interact. energy: -1.215 local terms energy: -254.073156 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -79.459 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: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -822.088708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.088708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.088708 (E_RNA) where: Base-Base interactions energy: -565.266 where: short stacking energy: -242.178 Base-Backbone interact. energy: -1.415 local terms energy: -255.407324 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -74.824 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: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -809.548874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.548874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.548874 (E_RNA) where: Base-Base interactions energy: -558.850 where: short stacking energy: -240.913 Base-Backbone interact. energy: -2.287 local terms energy: -248.412020 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -53.199 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -72.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -749.373633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.373633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.373633 (E_RNA) where: Base-Base interactions energy: -522.026 where: short stacking energy: -220.681 Base-Backbone interact. energy: 3.285 local terms energy: -230.632765 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -53.897 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -58.766 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: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -711.749353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.749353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.749353 (E_RNA) where: Base-Base interactions energy: -483.349 where: short stacking energy: -207.960 Base-Backbone interact. energy: -1.764 local terms energy: -226.637120 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -61.703 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: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -695.344390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.344390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.344390 (E_RNA) where: Base-Base interactions energy: -481.378 where: short stacking energy: -198.777 Base-Backbone interact. energy: -0.241 local terms energy: -213.725408 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -29.014 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: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -628.553051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.553051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.553051 (E_RNA) where: Base-Base interactions energy: -437.115 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.428 local terms energy: -191.010607 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -40.970 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: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -529.965750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.965750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.965750 (E_RNA) where: Base-Base interactions energy: -358.434 where: short stacking energy: -146.397 Base-Backbone interact. energy: -0.229 local terms energy: -171.303403 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -304.452702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.452702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.452702 (E_RNA) where: Base-Base interactions energy: -157.628 where: short stacking energy: -89.854 Base-Backbone interact. energy: 0.053 local terms energy: -146.877731 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -16.716 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: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -194.929605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.929605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.929605 (E_RNA) where: Base-Base interactions energy: -67.021 where: short stacking energy: -61.978 Base-Backbone interact. energy: -0.333 local terms energy: -127.576261 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -3.343 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: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -876.120748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.120748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.120748 (E_RNA) where: Base-Base interactions energy: -621.718 where: short stacking energy: -246.413 Base-Backbone interact. energy: -0.795 local terms energy: -253.607597 where: bonds (distance) C4'-P energy: -53.421 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -69.138 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: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -819.246760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.246760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.246760 (E_RNA) where: Base-Base interactions energy: -569.719 where: short stacking energy: -249.818 Base-Backbone interact. energy: -0.863 local terms energy: -248.665101 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -54.499 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -69.749 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: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -782.808782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.808782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.808782 (E_RNA) where: Base-Base interactions energy: -542.016 where: short stacking energy: -222.951 Base-Backbone interact. energy: 0.790 local terms energy: -241.582339 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -39.985 tors. eta vs tors. theta energy: -66.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -772.088222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.088222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.088222 (E_RNA) where: Base-Base interactions energy: -530.156 where: short stacking energy: -222.459 Base-Backbone interact. energy: -3.207 local terms energy: -238.725682 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -66.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -707.455353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.455353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.455353 (E_RNA) where: Base-Base interactions energy: -494.224 where: short stacking energy: -217.465 Base-Backbone interact. energy: -0.840 local terms energy: -212.390611 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -54.124 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: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -700.184587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.184587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.184587 (E_RNA) where: Base-Base interactions energy: -475.064 where: short stacking energy: -216.235 Base-Backbone interact. energy: -0.022 local terms energy: -225.098686 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -72.241 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: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -620.725971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.725971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.725971 (E_RNA) where: Base-Base interactions energy: -426.423 where: short stacking energy: -184.317 Base-Backbone interact. energy: -1.398 local terms energy: -192.904302 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -40.890 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: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -525.903841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.903841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.903841 (E_RNA) where: Base-Base interactions energy: -334.631 where: short stacking energy: -150.529 Base-Backbone interact. energy: -0.387 local terms energy: -190.886144 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -38.339 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: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -345.395541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.395541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.395541 (E_RNA) where: Base-Base interactions energy: -186.364 where: short stacking energy: -110.582 Base-Backbone interact. energy: -0.336 local terms energy: -158.695556 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -20.750 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: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -199.728394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.728394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.728394 (E_RNA) where: Base-Base interactions energy: -66.457 where: short stacking energy: -57.169 Base-Backbone interact. energy: -0.677 local terms energy: -132.594434 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -0.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -876.566590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.566590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.566590 (E_RNA) where: Base-Base interactions energy: -617.364 where: short stacking energy: -251.546 Base-Backbone interact. energy: -0.490 local terms energy: -258.712304 where: bonds (distance) C4'-P energy: -50.803 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -76.794 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: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -828.519674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.519674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.519674 (E_RNA) where: Base-Base interactions energy: -575.459 where: short stacking energy: -238.338 Base-Backbone interact. energy: -0.982 local terms energy: -252.078486 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -73.798 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: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -777.028482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.028482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.028482 (E_RNA) where: Base-Base interactions energy: -552.638 where: short stacking energy: -230.669 Base-Backbone interact. energy: -0.238 local terms energy: -224.152647 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -60.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -793.787462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.787462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.787462 (E_RNA) where: Base-Base interactions energy: -550.018 where: short stacking energy: -230.424 Base-Backbone interact. energy: -1.539 local terms energy: -242.230588 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -64.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -702.879025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.879025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.879025 (E_RNA) where: Base-Base interactions energy: -486.523 where: short stacking energy: -192.630 Base-Backbone interact. energy: -0.875 local terms energy: -215.481075 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -53.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -713.111003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.111003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.111003 (E_RNA) where: Base-Base interactions energy: -471.836 where: short stacking energy: -209.805 Base-Backbone interact. energy: -0.044 local terms energy: -241.231379 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -70.737 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: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -612.074546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.074546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.074546 (E_RNA) where: Base-Base interactions energy: -423.120 where: short stacking energy: -172.557 Base-Backbone interact. energy: -2.137 local terms energy: -186.817289 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -38.020 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: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -530.971125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.971125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.971125 (E_RNA) where: Base-Base interactions energy: -345.770 where: short stacking energy: -167.157 Base-Backbone interact. energy: 0.918 local terms energy: -186.119558 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -24.590 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: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -309.108179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.108179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.108179 (E_RNA) where: Base-Base interactions energy: -186.110 where: short stacking energy: -100.540 Base-Backbone interact. energy: -0.689 local terms energy: -122.309070 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -5.609 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: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -203.398764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.398764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.398764 (E_RNA) where: Base-Base interactions energy: -74.929 where: short stacking energy: -59.142 Base-Backbone interact. energy: -1.044 local terms energy: -127.425672 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: 1.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -852.740132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.740132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.740132 (E_RNA) where: Base-Base interactions energy: -604.976 where: short stacking energy: -264.264 Base-Backbone interact. energy: -0.559 local terms energy: -247.205081 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -78.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -886.681606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.681606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.681606 (E_RNA) where: Base-Base interactions energy: -630.905 where: short stacking energy: -255.676 Base-Backbone interact. energy: -1.622 local terms energy: -254.154789 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -78.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -804.000878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.000878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.000878 (E_RNA) where: Base-Base interactions energy: -572.408 where: short stacking energy: -224.626 Base-Backbone interact. energy: 0.498 local terms energy: -232.090791 where: bonds (distance) C4'-P energy: -49.778 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -65.081 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: 272 Temperature: 1.050000 Total energy: -755.030467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.030467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.030467 (E_RNA) where: Base-Base interactions energy: -530.530 where: short stacking energy: -221.159 Base-Backbone interact. energy: -1.734 local terms energy: -222.765936 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -62.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -722.747220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.747220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.747220 (E_RNA) where: Base-Base interactions energy: -491.956 where: short stacking energy: -226.772 Base-Backbone interact. energy: -0.820 local terms energy: -229.971377 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -67.263 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: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -691.516032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.516032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.516032 (E_RNA) where: Base-Base interactions energy: -458.285 where: short stacking energy: -193.163 Base-Backbone interact. energy: -0.488 local terms energy: -232.743231 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -54.690 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: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -597.120664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.120664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.120664 (E_RNA) where: Base-Base interactions energy: -399.500 where: short stacking energy: -160.398 Base-Backbone interact. energy: 0.227 local terms energy: -197.847877 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -37.570 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: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -510.181979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.181979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.181979 (E_RNA) where: Base-Base interactions energy: -344.871 where: short stacking energy: -144.797 Base-Backbone interact. energy: -0.334 local terms energy: -164.977447 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -26.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -332.266772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.266772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.266772 (E_RNA) where: Base-Base interactions energy: -172.564 where: short stacking energy: -98.607 Base-Backbone interact. energy: -0.728 local terms energy: -158.974662 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -14.445 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: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -193.442732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.442732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.442732 (E_RNA) where: Base-Base interactions energy: -77.994 where: short stacking energy: -56.436 Base-Backbone interact. energy: 2.123 local terms energy: -117.571511 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -0.458 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: 273 Temperature: 0.900000 Total energy: -858.164923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.164923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.164923 (E_RNA) where: Base-Base interactions energy: -605.881 where: short stacking energy: -250.099 Base-Backbone interact. energy: -0.984 local terms energy: -251.299821 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -71.768 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: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -883.187064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.187064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.187064 (E_RNA) where: Base-Base interactions energy: -627.109 where: short stacking energy: -260.049 Base-Backbone interact. energy: -0.282 local terms energy: -255.796665 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -54.608 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -75.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -803.128392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.128392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.128392 (E_RNA) where: Base-Base interactions energy: -559.126 where: short stacking energy: -242.064 Base-Backbone interact. energy: 0.725 local terms energy: -244.726950 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -66.950 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: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -760.514573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.514573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.514573 (E_RNA) where: Base-Base interactions energy: -538.053 where: short stacking energy: -218.697 Base-Backbone interact. energy: -1.074 local terms energy: -221.387641 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -58.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -722.026012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.026012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.026012 (E_RNA) where: Base-Base interactions energy: -479.424 where: short stacking energy: -221.521 Base-Backbone interact. energy: -0.651 local terms energy: -241.950717 where: bonds (distance) C4'-P energy: -51.680 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -66.949 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: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -662.679451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.679451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.679451 (E_RNA) where: Base-Base interactions energy: -461.775 where: short stacking energy: -199.439 Base-Backbone interact. energy: 3.491 local terms energy: -204.394897 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -46.259 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: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -596.709496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.709496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.709496 (E_RNA) where: Base-Base interactions energy: -392.666 where: short stacking energy: -155.188 Base-Backbone interact. energy: -0.702 local terms energy: -203.342078 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -27.107 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: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -514.035409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.035409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.035409 (E_RNA) where: Base-Base interactions energy: -328.649 where: short stacking energy: -160.454 Base-Backbone interact. energy: 1.383 local terms energy: -186.770035 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -42.785 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: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -312.645195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.645195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.645195 (E_RNA) where: Base-Base interactions energy: -165.059 where: short stacking energy: -92.290 Base-Backbone interact. energy: -0.152 local terms energy: -147.434407 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -11.994 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: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -210.455784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.455784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.455784 (E_RNA) where: Base-Base interactions energy: -92.691 where: short stacking energy: -85.569 Base-Backbone interact. energy: -0.117 local terms energy: -117.647796 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: 4.780 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: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -893.017201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.017201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.017201 (E_RNA) where: Base-Base interactions energy: -630.732 where: short stacking energy: -251.567 Base-Backbone interact. energy: -0.698 local terms energy: -261.587813 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -55.165 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -75.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -838.007849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.007849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.007849 (E_RNA) where: Base-Base interactions energy: -580.057 where: short stacking energy: -244.099 Base-Backbone interact. energy: -0.871 local terms energy: -257.080732 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -53.169 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -77.287 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: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -781.268136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.268136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.268136 (E_RNA) where: Base-Base interactions energy: -542.471 where: short stacking energy: -230.602 Base-Backbone interact. energy: 2.506 local terms energy: -241.302644 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -54.985 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -62.132 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: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -778.682249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.682249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.682249 (E_RNA) where: Base-Base interactions energy: -533.323 where: short stacking energy: -234.987 Base-Backbone interact. energy: -0.341 local terms energy: -245.018755 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -71.173 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: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -708.617034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.617034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.617034 (E_RNA) where: Base-Base interactions energy: -489.332 where: short stacking energy: -215.235 Base-Backbone interact. energy: 1.333 local terms energy: -220.618607 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -58.841 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: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -650.531387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.531387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.531387 (E_RNA) where: Base-Base interactions energy: -439.582 where: short stacking energy: -196.152 Base-Backbone interact. energy: -1.353 local terms energy: -209.596242 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -25.144 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: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -620.633884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.633884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.633884 (E_RNA) where: Base-Base interactions energy: -430.383 where: short stacking energy: -178.882 Base-Backbone interact. energy: -2.866 local terms energy: -187.385772 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -40.209 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: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -524.414788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.414788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.414788 (E_RNA) where: Base-Base interactions energy: -345.894 where: short stacking energy: -142.820 Base-Backbone interact. energy: -0.673 local terms energy: -177.847605 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -35.640 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: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -345.619560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.619560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.619560 (E_RNA) where: Base-Base interactions energy: -194.178 where: short stacking energy: -106.719 Base-Backbone interact. energy: 0.129 local terms energy: -151.569925 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -14.550 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: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -225.620639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.620639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.620639 (E_RNA) where: Base-Base interactions energy: -91.817 where: short stacking energy: -63.532 Base-Backbone interact. energy: -0.042 local terms energy: -133.761428 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: 8.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -888.073382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.073382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.073382 (E_RNA) where: Base-Base interactions energy: -629.489 where: short stacking energy: -253.329 Base-Backbone interact. energy: -0.977 local terms energy: -257.607579 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -56.406 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -74.487 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: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -840.160144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.160144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.160144 (E_RNA) where: Base-Base interactions energy: -593.929 where: short stacking energy: -239.242 Base-Backbone interact. energy: -0.737 local terms energy: -245.494292 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -69.694 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: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -761.872103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.872103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.872103 (E_RNA) where: Base-Base interactions energy: -535.928 where: short stacking energy: -225.123 Base-Backbone interact. energy: -0.729 local terms energy: -225.214263 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -57.878 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: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -790.786285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.786285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.786285 (E_RNA) where: Base-Base interactions energy: -549.172 where: short stacking energy: -241.312 Base-Backbone interact. energy: -0.946 local terms energy: -240.668309 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -70.207 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: 275 Temperature: 1.100000 Total energy: -706.034650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.034650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.034650 (E_RNA) where: Base-Base interactions energy: -489.824 where: short stacking energy: -227.474 Base-Backbone interact. energy: -0.142 local terms energy: -216.068475 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -62.930 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: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -663.101270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.101270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.101270 (E_RNA) where: Base-Base interactions energy: -454.334 where: short stacking energy: -183.994 Base-Backbone interact. energy: 2.597 local terms energy: -211.364375 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -54.129 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: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -608.456376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.456376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.456376 (E_RNA) where: Base-Base interactions energy: -408.999 where: short stacking energy: -173.938 Base-Backbone interact. energy: -2.189 local terms energy: -197.267688 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -39.269 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: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -527.046338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.046338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.046338 (E_RNA) where: Base-Base interactions energy: -338.415 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.293 local terms energy: -188.338674 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -41.284 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: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -381.160321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.160321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.160321 (E_RNA) where: Base-Base interactions energy: -228.310 where: short stacking energy: -104.632 Base-Backbone interact. energy: 1.637 local terms energy: -154.486542 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -17.375 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: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -221.960927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.960927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.960927 (E_RNA) where: Base-Base interactions energy: -81.859 where: short stacking energy: -67.274 Base-Backbone interact. energy: 0.530 local terms energy: -140.631520 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -6.585 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: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -869.293092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.293092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.293092 (E_RNA) where: Base-Base interactions energy: -605.472 where: short stacking energy: -252.815 Base-Backbone interact. energy: -0.929 local terms energy: -262.892085 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -57.004 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -79.093 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: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -834.495979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.495979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.495979 (E_RNA) where: Base-Base interactions energy: -597.904 where: short stacking energy: -249.934 Base-Backbone interact. energy: -0.616 local terms energy: -235.976462 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -51.266 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -67.302 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: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -803.468720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.468720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.468720 (E_RNA) where: Base-Base interactions energy: -565.615 where: short stacking energy: -237.880 Base-Backbone interact. energy: -0.383 local terms energy: -237.470413 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -71.979 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: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -748.596538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.596538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.596538 (E_RNA) where: Base-Base interactions energy: -522.005 where: short stacking energy: -209.071 Base-Backbone interact. energy: -1.293 local terms energy: -225.298232 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -55.713 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: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -729.077785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.077785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.077785 (E_RNA) where: Base-Base interactions energy: -493.327 where: short stacking energy: -231.125 Base-Backbone interact. energy: 0.241 local terms energy: -235.991505 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -70.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -652.500232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.500232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.500232 (E_RNA) where: Base-Base interactions energy: -449.221 where: short stacking energy: -178.809 Base-Backbone interact. energy: 1.401 local terms energy: -204.680169 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -38.544 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: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -613.385879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.385879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.385879 (E_RNA) where: Base-Base interactions energy: -428.854 where: short stacking energy: -180.547 Base-Backbone interact. energy: -0.367 local terms energy: -184.164658 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -43.429 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: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -544.501599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.501599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.501599 (E_RNA) where: Base-Base interactions energy: -358.471 where: short stacking energy: -170.206 Base-Backbone interact. energy: 5.831 local terms energy: -191.861713 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -419.553527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.553527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.553527 (E_RNA) where: Base-Base interactions energy: -256.778 where: short stacking energy: -141.361 Base-Backbone interact. energy: -0.521 local terms energy: -162.254122 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -225.096095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.096095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.096095 (E_RNA) where: Base-Base interactions energy: -78.881 where: short stacking energy: -76.288 Base-Backbone interact. energy: 0.641 local terms energy: -146.855648 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -8.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -893.170837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.170837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.170837 (E_RNA) where: Base-Base interactions energy: -639.307 where: short stacking energy: -265.554 Base-Backbone interact. energy: -0.413 local terms energy: -253.450742 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -39.532 tors. eta vs tors. theta energy: -72.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -844.682349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.682349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.682349 (E_RNA) where: Base-Base interactions energy: -591.243 where: short stacking energy: -256.191 Base-Backbone interact. energy: -0.984 local terms energy: -252.454597 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -73.792 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: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -801.224900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.224900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.224900 (E_RNA) where: Base-Base interactions energy: -569.158 where: short stacking energy: -235.407 Base-Backbone interact. energy: -1.713 local terms energy: -230.353747 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -71.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -760.763292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.763292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.763292 (E_RNA) where: Base-Base interactions energy: -533.199 where: short stacking energy: -225.900 Base-Backbone interact. energy: 1.096 local terms energy: -228.660323 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -45.836 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -58.171 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: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -712.583835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.583835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.583835 (E_RNA) where: Base-Base interactions energy: -479.867 where: short stacking energy: -218.800 Base-Backbone interact. energy: 0.381 local terms energy: -233.098019 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -52.099 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -63.420 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: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -687.807616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.807616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.807616 (E_RNA) where: Base-Base interactions energy: -464.469 where: short stacking energy: -202.273 Base-Backbone interact. energy: 3.855 local terms energy: -227.194025 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -53.290 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -657.097951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.097951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.097951 (E_RNA) where: Base-Base interactions energy: -459.324 where: short stacking energy: -198.852 Base-Backbone interact. energy: -0.326 local terms energy: -197.448312 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -46.714 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: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -502.862067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.862067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.862067 (E_RNA) where: Base-Base interactions energy: -314.076 where: short stacking energy: -149.675 Base-Backbone interact. energy: -1.441 local terms energy: -187.344752 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -31.712 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: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -425.273555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.273555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.273555 (E_RNA) where: Base-Base interactions energy: -238.281 where: short stacking energy: -124.680 Base-Backbone interact. energy: -0.429 local terms energy: -186.562660 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -26.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -219.468141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.468141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.468141 (E_RNA) where: Base-Base interactions energy: -102.061 where: short stacking energy: -55.686 Base-Backbone interact. energy: 0.258 local terms energy: -117.665243 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: 11.669 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: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -893.797944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.797944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.797944 (E_RNA) where: Base-Base interactions energy: -635.445 where: short stacking energy: -257.950 Base-Backbone interact. energy: 1.615 local terms energy: -259.968047 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -75.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -840.037998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.037998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.037998 (E_RNA) where: Base-Base interactions energy: -586.334 where: short stacking energy: -248.635 Base-Backbone interact. energy: -0.191 local terms energy: -253.513386 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -78.107 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: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -764.937421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.937421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.937421 (E_RNA) where: Base-Base interactions energy: -530.258 where: short stacking energy: -219.504 Base-Backbone interact. energy: -1.465 local terms energy: -233.214165 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -50.066 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -57.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -766.530546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.530546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.530546 (E_RNA) where: Base-Base interactions energy: -532.758 where: short stacking energy: -229.155 Base-Backbone interact. energy: -0.894 local terms energy: -232.878420 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -69.392 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: 278 Temperature: 1.100000 Total energy: -683.073896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.073896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.073896 (E_RNA) where: Base-Base interactions energy: -474.476 where: short stacking energy: -188.860 Base-Backbone interact. energy: -1.677 local terms energy: -206.920787 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -695.878307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.878307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.878307 (E_RNA) where: Base-Base interactions energy: -474.323 where: short stacking energy: -218.302 Base-Backbone interact. energy: -2.256 local terms energy: -219.298732 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -65.540 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: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -607.594340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.594340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.594340 (E_RNA) where: Base-Base interactions energy: -415.875 where: short stacking energy: -176.310 Base-Backbone interact. energy: -0.568 local terms energy: -191.151167 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -41.361 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: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -498.089262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.089262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.089262 (E_RNA) where: Base-Base interactions energy: -328.947 where: short stacking energy: -140.010 Base-Backbone interact. energy: 0.016 local terms energy: -169.158201 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -36.226 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: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -409.400585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.400585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.400585 (E_RNA) where: Base-Base interactions energy: -245.907 where: short stacking energy: -124.070 Base-Backbone interact. energy: -2.178 local terms energy: -161.315451 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -23.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -213.715676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.715676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.715676 (E_RNA) where: Base-Base interactions energy: -79.500 where: short stacking energy: -76.603 Base-Backbone interact. energy: -0.702 local terms energy: -133.514110 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -4.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -897.673089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.673089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.673089 (E_RNA) where: Base-Base interactions energy: -640.764 where: short stacking energy: -256.607 Base-Backbone interact. energy: -0.080 local terms energy: -256.829444 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -75.222 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: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -824.070925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.070925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.070925 (E_RNA) where: Base-Base interactions energy: -575.806 where: short stacking energy: -232.198 Base-Backbone interact. energy: 0.076 local terms energy: -248.341237 where: bonds (distance) C4'-P energy: -49.219 bonds (distance) P-C4' energy: -51.104 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -65.905 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: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -787.039052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.039052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.039052 (E_RNA) where: Base-Base interactions energy: -557.956 where: short stacking energy: -232.566 Base-Backbone interact. energy: -0.644 local terms energy: -228.439073 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -52.191 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -66.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -789.637189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.637189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.637189 (E_RNA) where: Base-Base interactions energy: -552.692 where: short stacking energy: -236.496 Base-Backbone interact. energy: -2.179 local terms energy: -234.765370 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -69.364 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: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -693.357288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.357288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.357288 (E_RNA) where: Base-Base interactions energy: -474.884 where: short stacking energy: -198.629 Base-Backbone interact. energy: 0.658 local terms energy: -219.132078 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -55.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -676.752175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.752175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.752175 (E_RNA) where: Base-Base interactions energy: -446.005 where: short stacking energy: -211.467 Base-Backbone interact. energy: -0.420 local terms energy: -230.326923 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -57.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -627.602725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.602725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.602725 (E_RNA) where: Base-Base interactions energy: -418.985 where: short stacking energy: -172.094 Base-Backbone interact. energy: -1.604 local terms energy: -207.013144 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -31.328 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: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -542.735044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.735044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.735044 (E_RNA) where: Base-Base interactions energy: -359.673 where: short stacking energy: -143.948 Base-Backbone interact. energy: 1.379 local terms energy: -184.441642 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -30.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -419.533281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.533281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.533281 (E_RNA) where: Base-Base interactions energy: -248.796 where: short stacking energy: -119.953 Base-Backbone interact. energy: 4.205 local terms energy: -174.942002 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -24.651 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: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -213.425981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.425981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.425981 (E_RNA) where: Base-Base interactions energy: -80.678 where: short stacking energy: -71.021 Base-Backbone interact. energy: -0.372 local terms energy: -132.375748 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -7.422 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: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -883.406952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.406952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.406952 (E_RNA) where: Base-Base interactions energy: -622.138 where: short stacking energy: -250.710 Base-Backbone interact. energy: -0.789 local terms energy: -260.479865 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -54.183 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -73.794 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: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -827.820579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.820579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.820579 (E_RNA) where: Base-Base interactions energy: -580.606 where: short stacking energy: -253.696 Base-Backbone interact. energy: -2.317 local terms energy: -244.897292 where: bonds (distance) C4'-P energy: -51.942 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -71.649 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: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -793.887894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.887894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.887894 (E_RNA) where: Base-Base interactions energy: -542.896 where: short stacking energy: -238.059 Base-Backbone interact. energy: -1.956 local terms energy: -249.035785 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -74.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -775.326162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.326162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.326162 (E_RNA) where: Base-Base interactions energy: -550.169 where: short stacking energy: -228.236 Base-Backbone interact. energy: 2.879 local terms energy: -228.036082 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -64.980 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: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -705.498591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.498591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.498591 (E_RNA) where: Base-Base interactions energy: -468.861 where: short stacking energy: -210.469 Base-Backbone interact. energy: 0.394 local terms energy: -237.031285 where: bonds (distance) C4'-P energy: -49.584 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -57.892 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: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -677.165389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.165389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.165389 (E_RNA) where: Base-Base interactions energy: -472.647 where: short stacking energy: -185.853 Base-Backbone interact. energy: 1.811 local terms energy: -206.328648 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -55.767 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: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -634.384754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.384754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.384754 (E_RNA) where: Base-Base interactions energy: -436.453 where: short stacking energy: -174.899 Base-Backbone interact. energy: 0.075 local terms energy: -198.007459 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -47.261 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: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -506.278006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.278006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.278006 (E_RNA) where: Base-Base interactions energy: -336.902 where: short stacking energy: -155.835 Base-Backbone interact. energy: 0.798 local terms energy: -170.174748 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -28.439 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: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -430.211744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.211744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.211744 (E_RNA) where: Base-Base interactions energy: -263.023 where: short stacking energy: -133.116 Base-Backbone interact. energy: -0.652 local terms energy: -166.536814 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -23.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -208.722460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.722460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.722460 (E_RNA) where: Base-Base interactions energy: -74.987 where: short stacking energy: -65.365 Base-Backbone interact. energy: 1.908 local terms energy: -135.644109 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -6.832 tors. eta vs tors. theta energy: 3.691 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: 281 Temperature: 0.900000 Total energy: -885.982412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.982412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.982412 (E_RNA) where: Base-Base interactions energy: -625.234 where: short stacking energy: -265.630 Base-Backbone interact. energy: -0.782 local terms energy: -259.966372 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -72.072 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: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -833.180398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.180398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.180398 (E_RNA) where: Base-Base interactions energy: -581.710 where: short stacking energy: -245.501 Base-Backbone interact. energy: -0.442 local terms energy: -251.028906 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -52.451 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -68.401 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: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -794.951180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.951180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.951180 (E_RNA) where: Base-Base interactions energy: -553.089 where: short stacking energy: -232.916 Base-Backbone interact. energy: -2.159 local terms energy: -239.702773 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -71.594 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: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -762.051886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.051886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.051886 (E_RNA) where: Base-Base interactions energy: -541.891 where: short stacking energy: -228.423 Base-Backbone interact. energy: -1.581 local terms energy: -218.580112 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -53.649 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: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -706.202956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.202956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.202956 (E_RNA) where: Base-Base interactions energy: -471.360 where: short stacking energy: -202.799 Base-Backbone interact. energy: -1.315 local terms energy: -233.528616 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -61.682 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: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -710.483629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.483629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.483629 (E_RNA) where: Base-Base interactions energy: -500.236 where: short stacking energy: -192.809 Base-Backbone interact. energy: 0.275 local terms energy: -210.522548 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -27.611 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: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -625.102765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.102765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.102765 (E_RNA) where: Base-Base interactions energy: -436.628 where: short stacking energy: -172.777 Base-Backbone interact. energy: 1.139 local terms energy: -189.614074 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -39.803 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -509.905709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.905709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.905709 (E_RNA) where: Base-Base interactions energy: -348.479 where: short stacking energy: -152.379 Base-Backbone interact. energy: -0.277 local terms energy: -161.149375 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -32.269 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: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -375.462344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.462344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.462344 (E_RNA) where: Base-Base interactions energy: -217.336 where: short stacking energy: -121.974 Base-Backbone interact. energy: -0.282 local terms energy: -157.845271 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -15.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -200.221711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.221711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.221711 (E_RNA) where: Base-Base interactions energy: -64.087 where: short stacking energy: -53.639 Base-Backbone interact. energy: 0.542 local terms energy: -136.676312 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: 2.138 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: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -874.578790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.578790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.578790 (E_RNA) where: Base-Base interactions energy: -616.092 where: short stacking energy: -256.790 Base-Backbone interact. energy: -1.223 local terms energy: -257.264459 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -49.970 flat angles C4'-P-C4' energy: -54.638 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -69.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -839.031965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.031965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.031965 (E_RNA) where: Base-Base interactions energy: -582.317 where: short stacking energy: -245.747 Base-Backbone interact. energy: -0.428 local terms energy: -256.287011 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -54.352 flat angles C4'-P-C4' energy: -52.914 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -72.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -795.226878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.226878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.226878 (E_RNA) where: Base-Base interactions energy: -561.721 where: short stacking energy: -232.545 Base-Backbone interact. energy: 0.328 local terms energy: -233.833613 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -52.307 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -56.530 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: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -767.663181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.663181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.663181 (E_RNA) where: Base-Base interactions energy: -530.356 where: short stacking energy: -220.581 Base-Backbone interact. energy: -1.529 local terms energy: -235.778365 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -64.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -738.433051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.433051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.433051 (E_RNA) where: Base-Base interactions energy: -502.489 where: short stacking energy: -205.838 Base-Backbone interact. energy: -0.612 local terms energy: -235.331276 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -51.972 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -57.942 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: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -703.825052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.825052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.825052 (E_RNA) where: Base-Base interactions energy: -476.204 where: short stacking energy: -216.178 Base-Backbone interact. energy: 1.194 local terms energy: -228.815619 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -62.069 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: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -636.836783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.836783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.836783 (E_RNA) where: Base-Base interactions energy: -430.297 where: short stacking energy: -181.128 Base-Backbone interact. energy: -0.318 local terms energy: -206.221801 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -43.699 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: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -545.061848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.061848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.061848 (E_RNA) where: Base-Base interactions energy: -367.643 where: short stacking energy: -153.034 Base-Backbone interact. energy: 1.511 local terms energy: -178.929448 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -363.571168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.571168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.571168 (E_RNA) where: Base-Base interactions energy: -205.902 where: short stacking energy: -107.535 Base-Backbone interact. energy: -1.216 local terms energy: -156.452715 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -7.028 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: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -189.147518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.147518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.147518 (E_RNA) where: Base-Base interactions energy: -61.206 where: short stacking energy: -45.342 Base-Backbone interact. energy: 1.323 local terms energy: -129.265140 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: 6.881 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: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -884.648584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.648584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.648584 (E_RNA) where: Base-Base interactions energy: -630.645 where: short stacking energy: -258.950 Base-Backbone interact. energy: -1.535 local terms energy: -252.468094 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -55.943 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -72.949 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: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -836.690651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.690651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.690651 (E_RNA) where: Base-Base interactions energy: -586.569 where: short stacking energy: -249.982 Base-Backbone interact. energy: -0.242 local terms energy: -249.880333 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -77.060 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: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -796.754128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.754128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.754128 (E_RNA) where: Base-Base interactions energy: -557.639 where: short stacking energy: -222.905 Base-Backbone interact. energy: 0.585 local terms energy: -239.699640 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -53.162 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -62.834 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: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -809.557012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.557012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.557012 (E_RNA) where: Base-Base interactions energy: -554.607 where: short stacking energy: -246.998 Base-Backbone interact. energy: -0.898 local terms energy: -254.052542 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -55.806 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -72.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -749.904653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.904653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.904653 (E_RNA) where: Base-Base interactions energy: -514.719 where: short stacking energy: -198.981 Base-Backbone interact. energy: -0.486 local terms energy: -234.699712 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -56.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -686.094023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.094023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.094023 (E_RNA) where: Base-Base interactions energy: -470.275 where: short stacking energy: -222.388 Base-Backbone interact. energy: 2.798 local terms energy: -218.617137 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -62.492 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: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -632.012540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.012540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.012540 (E_RNA) where: Base-Base interactions energy: -453.056 where: short stacking energy: -173.255 Base-Backbone interact. energy: -0.446 local terms energy: -178.510934 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -35.717 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -24.547 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: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -549.472101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.472101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.472101 (E_RNA) where: Base-Base interactions energy: -362.398 where: short stacking energy: -160.291 Base-Backbone interact. energy: -0.914 local terms energy: -186.160004 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -36.219 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: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -300.078420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.078420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.078420 (E_RNA) where: Base-Base interactions energy: -167.708 where: short stacking energy: -92.145 Base-Backbone interact. energy: -0.501 local terms energy: -131.869028 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -5.577 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: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -207.679842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.679842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.679842 (E_RNA) where: Base-Base interactions energy: -76.871 where: short stacking energy: -69.203 Base-Backbone interact. energy: 0.871 local terms energy: -131.679597 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -2.730 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: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -900.208984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.208984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.208984 (E_RNA) where: Base-Base interactions energy: -621.519 where: short stacking energy: -255.631 Base-Backbone interact. energy: -0.811 local terms energy: -277.878940 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -61.671 flat angles P-C4'-P energy: -41.530 tors. eta vs tors. theta energy: -75.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -828.199077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.199077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.199077 (E_RNA) where: Base-Base interactions energy: -578.480 where: short stacking energy: -256.262 Base-Backbone interact. energy: -0.143 local terms energy: -249.575721 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -76.046 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: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -768.811047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.811047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.811047 (E_RNA) where: Base-Base interactions energy: -520.764 where: short stacking energy: -223.066 Base-Backbone interact. energy: -1.697 local terms energy: -246.349246 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -62.114 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: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -775.143970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.143970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.143970 (E_RNA) where: Base-Base interactions energy: -540.444 where: short stacking energy: -213.355 Base-Backbone interact. energy: -1.542 local terms energy: -233.157562 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -58.485 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: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -757.673768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.673768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.673768 (E_RNA) where: Base-Base interactions energy: -525.103 where: short stacking energy: -196.398 Base-Backbone interact. energy: 0.208 local terms energy: -232.779032 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -50.927 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -56.767 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: 284 Temperature: 1.150000 Total energy: -675.735404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.735404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.735404 (E_RNA) where: Base-Base interactions energy: -454.053 where: short stacking energy: -197.615 Base-Backbone interact. energy: -0.913 local terms energy: -220.769379 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -59.831 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: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -653.290145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.290145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.290145 (E_RNA) where: Base-Base interactions energy: -449.486 where: short stacking energy: -181.458 Base-Backbone interact. energy: -0.610 local terms energy: -203.193762 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -41.721 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: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -534.711539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.711539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.711539 (E_RNA) where: Base-Base interactions energy: -361.974 where: short stacking energy: -155.922 Base-Backbone interact. energy: -0.227 local terms energy: -172.509766 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -36.523 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: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -307.491209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.491209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.491209 (E_RNA) where: Base-Base interactions energy: -158.895 where: short stacking energy: -89.751 Base-Backbone interact. energy: -1.029 local terms energy: -147.567755 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -7.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -200.896547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.896547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.896547 (E_RNA) where: Base-Base interactions energy: -72.365 where: short stacking energy: -51.351 Base-Backbone interact. energy: -0.555 local terms energy: -127.976793 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: 3.388 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: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -879.874999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.874999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.874999 (E_RNA) where: Base-Base interactions energy: -624.849 where: short stacking energy: -248.270 Base-Backbone interact. energy: 2.088 local terms energy: -257.113611 where: bonds (distance) C4'-P energy: -49.445 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -39.944 tors. eta vs tors. theta energy: -72.585 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: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -835.971047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.971047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.971047 (E_RNA) where: Base-Base interactions energy: -585.582 where: short stacking energy: -249.212 Base-Backbone interact. energy: -0.394 local terms energy: -249.995731 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -76.642 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: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -796.992531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.992531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.992531 (E_RNA) where: Base-Base interactions energy: -545.458 where: short stacking energy: -243.190 Base-Backbone interact. energy: 1.165 local terms energy: -252.699073 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -48.099 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -74.171 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: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -766.995496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.995496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.995496 (E_RNA) where: Base-Base interactions energy: -547.738 where: short stacking energy: -222.520 Base-Backbone interact. energy: -0.076 local terms energy: -219.181392 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -53.029 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: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -724.594123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.594123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.594123 (E_RNA) where: Base-Base interactions energy: -492.717 where: short stacking energy: -200.657 Base-Backbone interact. energy: -0.828 local terms energy: -231.048958 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -56.587 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: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -681.008152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.008152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.008152 (E_RNA) where: Base-Base interactions energy: -471.174 where: short stacking energy: -204.197 Base-Backbone interact. energy: 0.198 local terms energy: -210.031710 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -58.403 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: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -674.226610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.226610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.226610 (E_RNA) where: Base-Base interactions energy: -452.939 where: short stacking energy: -189.417 Base-Backbone interact. energy: -1.735 local terms energy: -219.552917 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -49.000 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: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -516.235119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.235119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.235119 (E_RNA) where: Base-Base interactions energy: -327.247 where: short stacking energy: -143.283 Base-Backbone interact. energy: -0.730 local terms energy: -188.257930 where: bonds (distance) C4'-P energy: -53.687 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -31.928 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: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -307.433469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.433469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.433469 (E_RNA) where: Base-Base interactions energy: -145.347 where: short stacking energy: -72.894 Base-Backbone interact. energy: -1.596 local terms energy: -160.490538 where: bonds (distance) C4'-P energy: -49.139 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -7.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -211.122772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.122772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.122772 (E_RNA) where: Base-Base interactions energy: -68.054 where: short stacking energy: -67.058 Base-Backbone interact. energy: -0.936 local terms energy: -142.132307 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -5.491 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: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -882.483684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.483684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.483684 (E_RNA) where: Base-Base interactions energy: -616.119 where: short stacking energy: -256.157 Base-Backbone interact. energy: -0.060 local terms energy: -266.304658 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -76.812 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: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -830.246146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.246146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.246146 (E_RNA) where: Base-Base interactions energy: -580.585 where: short stacking energy: -248.642 Base-Backbone interact. energy: -0.649 local terms energy: -249.012651 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -76.028 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: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -800.503784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.503784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.503784 (E_RNA) where: Base-Base interactions energy: -542.236 where: short stacking energy: -236.138 Base-Backbone interact. energy: -0.880 local terms energy: -257.387836 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -57.453 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -74.858 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: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -759.162858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.162858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.162858 (E_RNA) where: Base-Base interactions energy: -529.421 where: short stacking energy: -213.501 Base-Backbone interact. energy: -3.942 local terms energy: -225.800170 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -52.317 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -56.539 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: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -694.078375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.078375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.078375 (E_RNA) where: Base-Base interactions energy: -478.833 where: short stacking energy: -218.082 Base-Backbone interact. energy: -0.389 local terms energy: -214.856441 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -63.610 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: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -697.589642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.589642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.589642 (E_RNA) where: Base-Base interactions energy: -468.863 where: short stacking energy: -203.975 Base-Backbone interact. energy: -0.511 local terms energy: -228.215572 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -53.221 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: 286 Temperature: 1.200000 Total energy: -663.329673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.329673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.329673 (E_RNA) where: Base-Base interactions energy: -455.272 where: short stacking energy: -188.126 Base-Backbone interact. energy: 1.268 local terms energy: -209.325141 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -57.303 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: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -541.870070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.870070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.870070 (E_RNA) where: Base-Base interactions energy: -355.068 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.301 local terms energy: -186.501061 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -34.818 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: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -369.277186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.277186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.277186 (E_RNA) where: Base-Base interactions energy: -223.009 where: short stacking energy: -116.786 Base-Backbone interact. energy: -0.880 local terms energy: -145.387588 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -227.068647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.068647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.068647 (E_RNA) where: Base-Base interactions energy: -79.713 where: short stacking energy: -65.777 Base-Backbone interact. energy: -0.976 local terms energy: -146.379330 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -7.347 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: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -889.738755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.738755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.738755 (E_RNA) where: Base-Base interactions energy: -631.651 where: short stacking energy: -269.055 Base-Backbone interact. energy: -0.599 local terms energy: -257.488502 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -74.234 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: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -840.465151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.465151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.465151 (E_RNA) where: Base-Base interactions energy: -578.013 where: short stacking energy: -237.360 Base-Backbone interact. energy: -0.848 local terms energy: -261.603751 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -54.608 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -75.477 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: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -801.766886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.766886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.766886 (E_RNA) where: Base-Base interactions energy: -552.886 where: short stacking energy: -251.613 Base-Backbone interact. energy: -0.995 local terms energy: -247.885668 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -76.170 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: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -778.116957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.116957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.116957 (E_RNA) where: Base-Base interactions energy: -550.002 where: short stacking energy: -229.875 Base-Backbone interact. energy: 4.269 local terms energy: -232.383676 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -59.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -707.896213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.896213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.896213 (E_RNA) where: Base-Base interactions energy: -492.996 where: short stacking energy: -203.654 Base-Backbone interact. energy: -0.724 local terms energy: -214.175805 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -65.336 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: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -705.272413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.272413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.272413 (E_RNA) where: Base-Base interactions energy: -487.658 where: short stacking energy: -195.145 Base-Backbone interact. energy: -0.201 local terms energy: -217.413226 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -53.293 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: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -634.927938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.927938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.927938 (E_RNA) where: Base-Base interactions energy: -428.118 where: short stacking energy: -174.913 Base-Backbone interact. energy: -0.487 local terms energy: -206.323201 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -29.536 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: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -522.897475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.897475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.897475 (E_RNA) where: Base-Base interactions energy: -336.710 where: short stacking energy: -146.459 Base-Backbone interact. energy: -0.686 local terms energy: -185.501582 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -35.494 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: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -415.395857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.395857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.395857 (E_RNA) where: Base-Base interactions energy: -251.846 where: short stacking energy: -110.036 Base-Backbone interact. energy: -2.058 local terms energy: -161.492569 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -22.330 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: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -202.142781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.142781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.142781 (E_RNA) where: Base-Base interactions energy: -76.668 where: short stacking energy: -60.650 Base-Backbone interact. energy: -2.594 local terms energy: -122.880741 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: 8.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -855.628810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.628810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.628810 (E_RNA) where: Base-Base interactions energy: -597.183 where: short stacking energy: -265.997 Base-Backbone interact. energy: -1.437 local terms energy: -257.008195 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -56.406 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -78.384 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: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -879.506110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.506110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.506110 (E_RNA) where: Base-Base interactions energy: -622.815 where: short stacking energy: -252.822 Base-Backbone interact. energy: -0.545 local terms energy: -256.146737 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -57.818 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -73.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -783.766005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.766005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.766005 (E_RNA) where: Base-Base interactions energy: -538.693 where: short stacking energy: -234.782 Base-Backbone interact. energy: -0.249 local terms energy: -244.824843 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -39.503 tors. eta vs tors. theta energy: -71.259 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: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -752.276981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.276981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.276981 (E_RNA) where: Base-Base interactions energy: -542.203 where: short stacking energy: -221.266 Base-Backbone interact. energy: -0.766 local terms energy: -209.307699 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -57.601 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: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -714.411678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.411678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.411678 (E_RNA) where: Base-Base interactions energy: -491.640 where: short stacking energy: -220.955 Base-Backbone interact. energy: 1.737 local terms energy: -224.508476 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -65.109 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: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -717.486683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.486683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.486683 (E_RNA) where: Base-Base interactions energy: -522.760 where: short stacking energy: -208.740 Base-Backbone interact. energy: 2.695 local terms energy: -197.422382 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -55.587 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: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -691.991692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.991692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.991692 (E_RNA) where: Base-Base interactions energy: -474.970 where: short stacking energy: -198.639 Base-Backbone interact. energy: -0.441 local terms energy: -216.581157 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -65.862 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: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -497.770126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.770126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.770126 (E_RNA) where: Base-Base interactions energy: -323.413 where: short stacking energy: -135.620 Base-Backbone interact. energy: 6.198 local terms energy: -180.555140 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -382.700928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.700928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.700928 (E_RNA) where: Base-Base interactions energy: -232.552 where: short stacking energy: -123.764 Base-Backbone interact. energy: -1.502 local terms energy: -148.647037 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -20.743 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: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -194.553735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.553735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.553735 (E_RNA) where: Base-Base interactions energy: -61.606 where: short stacking energy: -53.617 Base-Backbone interact. energy: -0.609 local terms energy: -132.339092 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: 11.955 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: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -851.987170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.987170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.987170 (E_RNA) where: Base-Base interactions energy: -596.428 where: short stacking energy: -254.013 Base-Backbone interact. energy: 0.361 local terms energy: -255.920059 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -79.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -882.491256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.491256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.491256 (E_RNA) where: Base-Base interactions energy: -622.434 where: short stacking energy: -255.770 Base-Backbone interact. energy: -1.213 local terms energy: -258.843894 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -57.843 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -77.045 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: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -783.122415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.122415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.122415 (E_RNA) where: Base-Base interactions energy: -544.472 where: short stacking energy: -246.720 Base-Backbone interact. energy: 0.402 local terms energy: -239.052106 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -69.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -757.649001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.649001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.649001 (E_RNA) where: Base-Base interactions energy: -519.813 where: short stacking energy: -232.324 Base-Backbone interact. energy: -1.846 local terms energy: -235.990287 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -64.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -746.367163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.367163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.367163 (E_RNA) where: Base-Base interactions energy: -538.600 where: short stacking energy: -215.694 Base-Backbone interact. energy: -1.354 local terms energy: -206.413328 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -57.080 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: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -706.223801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.223801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.223801 (E_RNA) where: Base-Base interactions energy: -486.559 where: short stacking energy: -204.895 Base-Backbone interact. energy: 0.196 local terms energy: -219.861313 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -54.523 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: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -697.600061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.600061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.600061 (E_RNA) where: Base-Base interactions energy: -491.891 where: short stacking energy: -200.560 Base-Backbone interact. energy: -0.055 local terms energy: -205.654095 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -55.425 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: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -498.859174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.859174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.859174 (E_RNA) where: Base-Base interactions energy: -336.802 where: short stacking energy: -150.198 Base-Backbone interact. energy: 1.033 local terms energy: -163.090468 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -30.496 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: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -393.439182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.439182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.439182 (E_RNA) where: Base-Base interactions energy: -220.981 where: short stacking energy: -117.843 Base-Backbone interact. energy: -0.721 local terms energy: -171.737229 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -45.340 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -13.887 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: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -210.531582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.531582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.531582 (E_RNA) where: Base-Base interactions energy: -71.479 where: short stacking energy: -55.921 Base-Backbone interact. energy: -0.194 local terms energy: -138.857953 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -1.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -908.470182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.470182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.470182 (E_RNA) where: Base-Base interactions energy: -635.246 where: short stacking energy: -260.326 Base-Backbone interact. energy: -0.282 local terms energy: -272.942263 where: bonds (distance) C4'-P energy: -53.621 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -57.307 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -76.119 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: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -839.316163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.316163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.316163 (E_RNA) where: Base-Base interactions energy: -585.701 where: short stacking energy: -241.509 Base-Backbone interact. energy: -0.718 local terms energy: -252.896857 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -75.732 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: 290 Temperature: 1.000000 Total energy: -770.780698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.780698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.780698 (E_RNA) where: Base-Base interactions energy: -545.255 where: short stacking energy: -230.304 Base-Backbone interact. energy: -0.054 local terms energy: -225.472019 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -64.901 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: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -742.863955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.863955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.863955 (E_RNA) where: Base-Base interactions energy: -505.934 where: short stacking energy: -227.497 Base-Backbone interact. energy: 1.939 local terms energy: -238.869338 where: bonds (distance) C4'-P energy: -52.627 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -66.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -732.537672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.537672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.537672 (E_RNA) where: Base-Base interactions energy: -505.451 where: short stacking energy: -203.755 Base-Backbone interact. energy: -0.267 local terms energy: -226.818999 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -66.647 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: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -727.424628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.424628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.424628 (E_RNA) where: Base-Base interactions energy: -501.032 where: short stacking energy: -210.026 Base-Backbone interact. energy: -0.074 local terms energy: -226.318293 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -60.431 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: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -659.511006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.511006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.511006 (E_RNA) where: Base-Base interactions energy: -467.954 where: short stacking energy: -186.026 Base-Backbone interact. energy: -0.061 local terms energy: -191.495926 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -56.107 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: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -475.106335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.106335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.106335 (E_RNA) where: Base-Base interactions energy: -309.211 where: short stacking energy: -137.121 Base-Backbone interact. energy: 1.937 local terms energy: -167.832430 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -48.497 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -25.478 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: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -356.887737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.887737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.887737 (E_RNA) where: Base-Base interactions energy: -198.652 where: short stacking energy: -102.373 Base-Backbone interact. energy: 0.247 local terms energy: -158.483059 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -207.614311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.614311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.614311 (E_RNA) where: Base-Base interactions energy: -72.197 where: short stacking energy: -65.672 Base-Backbone interact. energy: -1.508 local terms energy: -133.909657 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -0.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -882.910963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.910963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.910963 (E_RNA) where: Base-Base interactions energy: -615.178 where: short stacking energy: -253.182 Base-Backbone interact. energy: -0.683 local terms energy: -267.049441 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -54.720 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -73.596 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: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -838.115286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.115286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.115286 (E_RNA) where: Base-Base interactions energy: -580.691 where: short stacking energy: -257.193 Base-Backbone interact. energy: -0.167 local terms energy: -257.257688 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -49.789 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -78.835 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: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -791.164357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.164357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.164357 (E_RNA) where: Base-Base interactions energy: -539.265 where: short stacking energy: -233.640 Base-Backbone interact. energy: -0.348 local terms energy: -251.551995 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -56.697 flat angles P-C4'-P energy: -39.818 tors. eta vs tors. theta energy: -72.515 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: 291 Temperature: 1.050000 Total energy: -742.502421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.502421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.502421 (E_RNA) where: Base-Base interactions energy: -518.252 where: short stacking energy: -204.374 Base-Backbone interact. energy: -2.766 local terms energy: -221.483762 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -58.709 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: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -710.127371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.127371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.127371 (E_RNA) where: Base-Base interactions energy: -473.671 where: short stacking energy: -209.072 Base-Backbone interact. energy: -1.680 local terms energy: -234.775980 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -51.822 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -61.989 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: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -714.056994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.056994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.056994 (E_RNA) where: Base-Base interactions energy: -499.933 where: short stacking energy: -217.109 Base-Backbone interact. energy: -1.355 local terms energy: -212.769010 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -65.965 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: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -690.347118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.347118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.347118 (E_RNA) where: Base-Base interactions energy: -483.368 where: short stacking energy: -199.566 Base-Backbone interact. energy: 2.866 local terms energy: -209.845010 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -52.028 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: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -496.698201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.698201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.698201 (E_RNA) where: Base-Base interactions energy: -308.930 where: short stacking energy: -124.136 Base-Backbone interact. energy: 1.161 local terms energy: -188.929802 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -29.746 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: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -331.685528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.685528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.685528 (E_RNA) where: Base-Base interactions energy: -170.558 where: short stacking energy: -100.255 Base-Backbone interact. energy: -0.747 local terms energy: -160.380316 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -14.444 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: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -222.346508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.346508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.346508 (E_RNA) where: Base-Base interactions energy: -91.443 where: short stacking energy: -81.936 Base-Backbone interact. energy: -1.726 local terms energy: -129.177375 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: 1.956 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: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -865.299962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.299962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.299962 (E_RNA) where: Base-Base interactions energy: -602.378 where: short stacking energy: -259.074 Base-Backbone interact. energy: -0.289 local terms energy: -262.632789 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -57.176 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -76.388 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: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -883.125339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.125339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.125339 (E_RNA) where: Base-Base interactions energy: -627.802 where: short stacking energy: -251.390 Base-Backbone interact. energy: -0.969 local terms energy: -254.354409 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -76.512 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: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -793.259647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.259647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.259647 (E_RNA) where: Base-Base interactions energy: -547.919 where: short stacking energy: -237.332 Base-Backbone interact. energy: -1.712 local terms energy: -243.628532 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -52.632 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -71.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -781.770450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.770450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.770450 (E_RNA) where: Base-Base interactions energy: -545.683 where: short stacking energy: -232.530 Base-Backbone interact. energy: -0.589 local terms energy: -235.498058 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -69.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -744.990216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.990216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.990216 (E_RNA) where: Base-Base interactions energy: -509.681 where: short stacking energy: -217.834 Base-Backbone interact. energy: -0.059 local terms energy: -235.249856 where: bonds (distance) C4'-P energy: -51.195 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -65.941 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: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -676.377882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.377882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.377882 (E_RNA) where: Base-Base interactions energy: -453.044 where: short stacking energy: -205.247 Base-Backbone interact. energy: -0.573 local terms energy: -222.760762 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -40.051 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -55.428 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: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -678.917912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.917912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.917912 (E_RNA) where: Base-Base interactions energy: -478.594 where: short stacking energy: -192.201 Base-Backbone interact. energy: -0.978 local terms energy: -199.346040 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -50.363 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: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -484.741722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.741722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.741722 (E_RNA) where: Base-Base interactions energy: -304.458 where: short stacking energy: -145.881 Base-Backbone interact. energy: -1.118 local terms energy: -179.165551 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -33.276 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: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -312.733452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.733452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.733452 (E_RNA) where: Base-Base interactions energy: -187.946 where: short stacking energy: -100.470 Base-Backbone interact. energy: 1.650 local terms energy: -126.437702 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -9.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -211.057805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.057805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.057805 (E_RNA) where: Base-Base interactions energy: -84.487 where: short stacking energy: -64.185 Base-Backbone interact. energy: 0.519 local terms energy: -127.090097 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -3.433 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: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -858.885290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.885290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.885290 (E_RNA) where: Base-Base interactions energy: -589.399 where: short stacking energy: -250.460 Base-Backbone interact. energy: -0.269 local terms energy: -269.216518 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -54.098 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -73.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -870.432205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.432205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.432205 (E_RNA) where: Base-Base interactions energy: -618.277 where: short stacking energy: -244.544 Base-Backbone interact. energy: -1.158 local terms energy: -250.996787 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -72.720 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: 293 Temperature: 1.000000 Total energy: -795.210200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.210200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.210200 (E_RNA) where: Base-Base interactions energy: -547.451 where: short stacking energy: -234.107 Base-Backbone interact. energy: 3.416 local terms energy: -251.175122 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -54.517 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -68.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -788.935492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.935492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.935492 (E_RNA) where: Base-Base interactions energy: -549.073 where: short stacking energy: -233.856 Base-Backbone interact. energy: -2.133 local terms energy: -237.729672 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -51.354 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -68.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -736.240617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.240617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.240617 (E_RNA) where: Base-Base interactions energy: -513.529 where: short stacking energy: -226.846 Base-Backbone interact. energy: 2.557 local terms energy: -225.268467 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -66.040 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: 293 Temperature: 1.150000 Total energy: -690.204452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.204452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.204452 (E_RNA) where: Base-Base interactions energy: -473.482 where: short stacking energy: -189.365 Base-Backbone interact. energy: -0.433 local terms energy: -216.289006 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -50.725 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: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -670.560945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.560945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.560945 (E_RNA) where: Base-Base interactions energy: -457.936 where: short stacking energy: -195.049 Base-Backbone interact. energy: -1.465 local terms energy: -211.159590 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -57.755 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: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -475.639882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.639882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.639882 (E_RNA) where: Base-Base interactions energy: -306.998 where: short stacking energy: -145.430 Base-Backbone interact. energy: -1.029 local terms energy: -167.612899 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -20.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -321.043306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.043306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.043306 (E_RNA) where: Base-Base interactions energy: -179.152 where: short stacking energy: -98.648 Base-Backbone interact. energy: 0.575 local terms energy: -142.465399 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -8.916 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: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -195.809940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.809940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.809940 (E_RNA) where: Base-Base interactions energy: -72.525 where: short stacking energy: -60.295 Base-Backbone interact. energy: -0.387 local terms energy: -122.898224 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: 5.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -858.003923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.003923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.003923 (E_RNA) where: Base-Base interactions energy: -602.418 where: short stacking energy: -256.423 Base-Backbone interact. energy: 2.354 local terms energy: -257.940124 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -77.186 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: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -865.102040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.102040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.102040 (E_RNA) where: Base-Base interactions energy: -612.943 where: short stacking energy: -243.660 Base-Backbone interact. energy: -0.485 local terms energy: -251.674318 where: bonds (distance) C4'-P energy: -52.159 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -71.257 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: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -793.221692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.221692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.221692 (E_RNA) where: Base-Base interactions energy: -565.872 where: short stacking energy: -236.917 Base-Backbone interact. energy: -0.217 local terms energy: -227.132698 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -63.451 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: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -788.363213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.363213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.363213 (E_RNA) where: Base-Base interactions energy: -552.201 where: short stacking energy: -244.758 Base-Backbone interact. energy: -1.148 local terms energy: -235.013792 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -69.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -746.315020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.315020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.315020 (E_RNA) where: Base-Base interactions energy: -500.083 where: short stacking energy: -214.882 Base-Backbone interact. energy: -0.179 local terms energy: -246.053340 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -66.614 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: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -673.456435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.456435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.456435 (E_RNA) where: Base-Base interactions energy: -477.136 where: short stacking energy: -187.389 Base-Backbone interact. energy: -0.608 local terms energy: -195.711662 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -52.021 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: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -669.138573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.138573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.138573 (E_RNA) where: Base-Base interactions energy: -455.920 where: short stacking energy: -209.178 Base-Backbone interact. energy: 0.322 local terms energy: -213.540521 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -61.866 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: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -430.953824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.953824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.953824 (E_RNA) where: Base-Base interactions energy: -265.386 where: short stacking energy: -131.891 Base-Backbone interact. energy: -0.789 local terms energy: -164.778229 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -31.275 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: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -243.423399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.423399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.423399 (E_RNA) where: Base-Base interactions energy: -95.789 where: short stacking energy: -57.223 Base-Backbone interact. energy: -0.630 local terms energy: -147.004055 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -6.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -221.517318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.517318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.517318 (E_RNA) where: Base-Base interactions energy: -88.946 where: short stacking energy: -71.673 Base-Backbone interact. energy: -0.583 local terms energy: -131.988131 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -7.907 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: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -850.936554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.936554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.936554 (E_RNA) where: Base-Base interactions energy: -592.051 where: short stacking energy: -251.511 Base-Backbone interact. energy: -1.230 local terms energy: -257.655275 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -77.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -867.290271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.290271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.290271 (E_RNA) where: Base-Base interactions energy: -613.551 where: short stacking energy: -242.181 Base-Backbone interact. energy: -0.412 local terms energy: -253.326994 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -51.342 flat angles P-C4'-P energy: -41.877 tors. eta vs tors. theta energy: -75.542 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: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -798.443285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.443285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.443285 (E_RNA) where: Base-Base interactions energy: -560.795 where: short stacking energy: -234.498 Base-Backbone interact. energy: 1.167 local terms energy: -238.815932 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -66.616 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: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -786.190111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.190111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.190111 (E_RNA) where: Base-Base interactions energy: -542.943 where: short stacking energy: -250.777 Base-Backbone interact. energy: 1.348 local terms energy: -244.595395 where: bonds (distance) C4'-P energy: -50.632 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -65.508 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: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -740.685009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.685009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.685009 (E_RNA) where: Base-Base interactions energy: -524.924 where: short stacking energy: -229.855 Base-Backbone interact. energy: -0.642 local terms energy: -215.119365 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -63.715 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: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -676.596335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.596335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.596335 (E_RNA) where: Base-Base interactions energy: -454.545 where: short stacking energy: -208.195 Base-Backbone interact. energy: -0.472 local terms energy: -221.580073 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -62.335 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: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -647.610975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.610975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.610975 (E_RNA) where: Base-Base interactions energy: -447.353 where: short stacking energy: -173.753 Base-Backbone interact. energy: -1.864 local terms energy: -198.394061 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -400.574561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.574561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.574561 (E_RNA) where: Base-Base interactions energy: -228.448 where: short stacking energy: -114.067 Base-Backbone interact. energy: 1.902 local terms energy: -174.028868 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -20.558 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: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -238.520892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.520892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.520892 (E_RNA) where: Base-Base interactions energy: -97.266 where: short stacking energy: -78.472 Base-Backbone interact. energy: 2.275 local terms energy: -143.529112 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: 0.283 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: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -224.021823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.021823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.021823 (E_RNA) where: Base-Base interactions energy: -113.370 where: short stacking energy: -77.718 Base-Backbone interact. energy: 0.127 local terms energy: -110.779026 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: 3.945 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: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -890.603859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.603859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.603859 (E_RNA) where: Base-Base interactions energy: -635.558 where: short stacking energy: -264.175 Base-Backbone interact. energy: -0.356 local terms energy: -254.689470 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -54.848 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -73.420 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: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -853.960180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.960180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.960180 (E_RNA) where: Base-Base interactions energy: -598.240 where: short stacking energy: -262.778 Base-Backbone interact. energy: 0.768 local terms energy: -256.488830 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -79.828 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: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -798.728539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.728539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.728539 (E_RNA) where: Base-Base interactions energy: -553.529 where: short stacking energy: -228.132 Base-Backbone interact. energy: -0.838 local terms energy: -244.361030 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -69.514 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: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -763.697477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.697477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.697477 (E_RNA) where: Base-Base interactions energy: -539.013 where: short stacking energy: -214.625 Base-Backbone interact. energy: -0.592 local terms energy: -224.092573 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -57.983 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: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -747.174292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.174292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.174292 (E_RNA) where: Base-Base interactions energy: -508.496 where: short stacking energy: -228.238 Base-Backbone interact. energy: 0.916 local terms energy: -239.594257 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -67.817 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: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -659.688322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.688322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.688322 (E_RNA) where: Base-Base interactions energy: -433.321 where: short stacking energy: -193.160 Base-Backbone interact. energy: -0.895 local terms energy: -225.472202 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -55.381 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: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -665.632930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.632930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.632930 (E_RNA) where: Base-Base interactions energy: -464.145 where: short stacking energy: -198.016 Base-Backbone interact. energy: 2.412 local terms energy: -203.899898 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -443.271062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.271062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.271062 (E_RNA) where: Base-Base interactions energy: -272.877 where: short stacking energy: -120.976 Base-Backbone interact. energy: 2.550 local terms energy: -172.944496 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -30.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -242.115960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.115960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.115960 (E_RNA) where: Base-Base interactions energy: -93.634 where: short stacking energy: -85.031 Base-Backbone interact. energy: -1.589 local terms energy: -146.893376 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -14.157 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: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -205.447361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.447361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.447361 (E_RNA) where: Base-Base interactions energy: -82.905 where: short stacking energy: -71.475 Base-Backbone interact. energy: 1.058 local terms energy: -123.600102 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: 3.330 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: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -890.878713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.878713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.878713 (E_RNA) where: Base-Base interactions energy: -618.778 where: short stacking energy: -261.342 Base-Backbone interact. energy: -0.473 local terms energy: -271.627271 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -55.870 flat angles P-C4'-P energy: -45.252 tors. eta vs tors. theta energy: -74.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -833.963207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.963207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.963207 (E_RNA) where: Base-Base interactions energy: -566.232 where: short stacking energy: -229.398 Base-Backbone interact. energy: -1.851 local terms energy: -265.880241 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -76.466 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: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -789.691294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.691294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.691294 (E_RNA) where: Base-Base interactions energy: -545.224 where: short stacking energy: -236.169 Base-Backbone interact. energy: -0.209 local terms energy: -244.258195 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -75.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -769.788248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.788248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.788248 (E_RNA) where: Base-Base interactions energy: -539.010 where: short stacking energy: -210.590 Base-Backbone interact. energy: -1.489 local terms energy: -229.289643 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -59.371 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: 297 Temperature: 1.100000 Total energy: -743.552568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.552568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.552568 (E_RNA) where: Base-Base interactions energy: -529.360 where: short stacking energy: -216.658 Base-Backbone interact. energy: -0.906 local terms energy: -213.286507 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -46.738 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -57.511 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: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -709.990471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.990471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.990471 (E_RNA) where: Base-Base interactions energy: -479.688 where: short stacking energy: -207.993 Base-Backbone interact. energy: -0.459 local terms energy: -229.843059 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -67.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -669.045217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.045217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.045217 (E_RNA) where: Base-Base interactions energy: -448.335 where: short stacking energy: -193.879 Base-Backbone interact. energy: -0.769 local terms energy: -219.941120 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -56.296 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: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -408.925988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.925988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.925988 (E_RNA) where: Base-Base interactions energy: -261.668 where: short stacking energy: -131.893 Base-Backbone interact. energy: 2.056 local terms energy: -149.314381 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -22.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -214.857990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.857990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.857990 (E_RNA) where: Base-Base interactions energy: -82.734 where: short stacking energy: -75.649 Base-Backbone interact. energy: -3.330 local terms energy: -128.794353 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -2.902 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: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -211.118313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.118313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.118313 (E_RNA) where: Base-Base interactions energy: -77.870 where: short stacking energy: -53.643 Base-Backbone interact. energy: -0.242 local terms energy: -133.005744 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -22.508 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: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -876.507784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.507784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.507784 (E_RNA) where: Base-Base interactions energy: -611.684 where: short stacking energy: -246.869 Base-Backbone interact. energy: -1.875 local terms energy: -262.949091 where: bonds (distance) C4'-P energy: -50.688 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -42.573 tors. eta vs tors. theta energy: -74.684 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: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -831.833424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.833424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.833424 (E_RNA) where: Base-Base interactions energy: -586.626 where: short stacking energy: -259.791 Base-Backbone interact. energy: -0.854 local terms energy: -244.354018 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -52.426 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -74.312 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: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -788.880698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.880698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.880698 (E_RNA) where: Base-Base interactions energy: -540.894 where: short stacking energy: -227.587 Base-Backbone interact. energy: -1.428 local terms energy: -246.558914 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -48.640 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -63.841 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: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -768.082769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.082769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.082769 (E_RNA) where: Base-Base interactions energy: -534.489 where: short stacking energy: -233.902 Base-Backbone interact. energy: -0.591 local terms energy: -233.002756 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -66.774 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: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -734.734307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.734307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.734307 (E_RNA) where: Base-Base interactions energy: -521.304 where: short stacking energy: -223.632 Base-Backbone interact. energy: -0.747 local terms energy: -212.683624 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -58.418 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: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -700.298636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.298636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.298636 (E_RNA) where: Base-Base interactions energy: -499.929 where: short stacking energy: -186.478 Base-Backbone interact. energy: 0.536 local terms energy: -200.905376 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -52.882 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: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -670.406249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.406249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.406249 (E_RNA) where: Base-Base interactions energy: -457.698 where: short stacking energy: -189.815 Base-Backbone interact. energy: -0.344 local terms energy: -212.364175 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -54.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -413.997064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.997064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.997064 (E_RNA) where: Base-Base interactions energy: -241.261 where: short stacking energy: -133.298 Base-Backbone interact. energy: -0.755 local terms energy: -171.980994 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -28.219 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: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -219.543595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.543595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.543595 (E_RNA) where: Base-Base interactions energy: -79.654 where: short stacking energy: -74.188 Base-Backbone interact. energy: -0.696 local terms energy: -139.193717 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: 2.456 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: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -202.891115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.891115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.891115 (E_RNA) where: Base-Base interactions energy: -76.801 where: short stacking energy: -76.510 Base-Backbone interact. energy: -1.966 local terms energy: -124.124687 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -0.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -887.947376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.947376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.947376 (E_RNA) where: Base-Base interactions energy: -622.012 where: short stacking energy: -249.684 Base-Backbone interact. energy: -2.049 local terms energy: -263.886612 where: bonds (distance) C4'-P energy: -54.843 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -54.316 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -77.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -793.797729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.797729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.797729 (E_RNA) where: Base-Base interactions energy: -560.199 where: short stacking energy: -220.756 Base-Backbone interact. energy: -3.216 local terms energy: -230.383327 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -49.973 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -61.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -829.538732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.538732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.538732 (E_RNA) where: Base-Base interactions energy: -577.699 where: short stacking energy: -250.577 Base-Backbone interact. energy: -1.029 local terms energy: -250.811185 where: bonds (distance) C4'-P energy: -53.694 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -70.133 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: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -749.719048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.719048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.719048 (E_RNA) where: Base-Base interactions energy: -496.530 where: short stacking energy: -218.551 Base-Backbone interact. energy: -0.265 local terms energy: -252.923300 where: bonds (distance) C4'-P energy: -46.616 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -69.573 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: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -749.358178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.358178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.358178 (E_RNA) where: Base-Base interactions energy: -511.872 where: short stacking energy: -216.405 Base-Backbone interact. energy: -0.573 local terms energy: -236.913366 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -63.770 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: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -699.685125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.685125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.685125 (E_RNA) where: Base-Base interactions energy: -472.589 where: short stacking energy: -202.279 Base-Backbone interact. energy: -1.146 local terms energy: -225.950474 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -61.201 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: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -674.026225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.026225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.026225 (E_RNA) where: Base-Base interactions energy: -454.801 where: short stacking energy: -183.810 Base-Backbone interact. energy: -1.270 local terms energy: -217.955192 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -57.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -432.293161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.293161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.293161 (E_RNA) where: Base-Base interactions energy: -259.176 where: short stacking energy: -127.938 Base-Backbone interact. energy: 1.576 local terms energy: -174.693449 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -221.027010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.027010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.027010 (E_RNA) where: Base-Base interactions energy: -88.159 where: short stacking energy: -65.147 Base-Backbone interact. energy: -1.468 local terms energy: -131.400107 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: 10.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -208.443971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.443971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.443971 (E_RNA) where: Base-Base interactions energy: -99.230 where: short stacking energy: -61.395 Base-Backbone interact. energy: -0.569 local terms energy: -108.645183 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: 8.834 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: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -874.375627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.375627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.375627 (E_RNA) where: Base-Base interactions energy: -612.429 where: short stacking energy: -252.369 Base-Backbone interact. energy: -1.638 local terms energy: -260.309150 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -55.066 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -75.664 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: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -815.234711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.234711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.234711 (E_RNA) where: Base-Base interactions energy: -571.136 where: short stacking energy: -225.040 Base-Backbone interact. energy: -2.733 local terms energy: -241.365703 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -62.160 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: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -829.466735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.466735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.466735 (E_RNA) where: Base-Base interactions energy: -574.882 where: short stacking energy: -241.734 Base-Backbone interact. energy: -0.436 local terms energy: -254.148976 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -70.069 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: 300 Temperature: 1.050000 Total energy: -760.769253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.769253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.769253 (E_RNA) where: Base-Base interactions energy: -518.526 where: short stacking energy: -228.782 Base-Backbone interact. energy: -0.552 local terms energy: -241.690395 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -75.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -736.499581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.499581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.499581 (E_RNA) where: Base-Base interactions energy: -522.727 where: short stacking energy: -223.962 Base-Backbone interact. energy: -0.689 local terms energy: -213.083323 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -51.009 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -53.846 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: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -705.742287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.742287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.742287 (E_RNA) where: Base-Base interactions energy: -484.690 where: short stacking energy: -210.149 Base-Backbone interact. energy: 2.414 local terms energy: -223.466191 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -62.620 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: 300 Temperature: 1.200000 Total energy: -686.679079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.679079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.679079 (E_RNA) where: Base-Base interactions energy: -460.627 where: short stacking energy: -191.455 Base-Backbone interact. energy: -1.083 local terms energy: -224.969206 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -60.803 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: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -486.684406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.684406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.684406 (E_RNA) where: Base-Base interactions energy: -293.662 where: short stacking energy: -154.851 Base-Backbone interact. energy: -0.199 local terms energy: -192.822926 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -38.159 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: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -215.279355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.279355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.279355 (E_RNA) where: Base-Base interactions energy: -82.693 where: short stacking energy: -65.689 Base-Backbone interact. energy: -1.223 local terms energy: -131.363111 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: 4.285 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: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -214.684345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.684345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.684345 (E_RNA) where: Base-Base interactions energy: -65.560 where: short stacking energy: -52.443 Base-Backbone interact. energy: -0.757 local terms energy: -148.367102 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: 0.227 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: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -871.854759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.854759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.854759 (E_RNA) where: Base-Base interactions energy: -617.092 where: short stacking energy: -253.064 Base-Backbone interact. energy: 0.278 local terms energy: -255.040590 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -55.745 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -74.721 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: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -842.753517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.753517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.753517 (E_RNA) where: Base-Base interactions energy: -604.297 where: short stacking energy: -264.948 Base-Backbone interact. energy: -1.463 local terms energy: -236.993286 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -73.827 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: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -793.210815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.210815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.210815 (E_RNA) where: Base-Base interactions energy: -559.151 where: short stacking energy: -237.153 Base-Backbone interact. energy: -1.156 local terms energy: -232.903008 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -54.479 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -60.993 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: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -745.124674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.124674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.124674 (E_RNA) where: Base-Base interactions energy: -510.798 where: short stacking energy: -225.167 Base-Backbone interact. energy: -0.384 local terms energy: -233.942424 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -55.197 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -60.938 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: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -726.621969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.621969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.621969 (E_RNA) where: Base-Base interactions energy: -502.871 where: short stacking energy: -214.504 Base-Backbone interact. energy: 0.177 local terms energy: -223.927773 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -59.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -694.416674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.416674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.416674 (E_RNA) where: Base-Base interactions energy: -469.833 where: short stacking energy: -207.939 Base-Backbone interact. energy: -1.533 local terms energy: -223.050769 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -47.227 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -55.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -664.302114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.302114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.302114 (E_RNA) where: Base-Base interactions energy: -455.725 where: short stacking energy: -176.918 Base-Backbone interact. energy: -0.982 local terms energy: -207.595635 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -56.189 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: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -444.643006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.643006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.643006 (E_RNA) where: Base-Base interactions energy: -262.151 where: short stacking energy: -135.640 Base-Backbone interact. energy: -0.770 local terms energy: -181.722650 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -32.748 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: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -237.856541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.856541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.856541 (E_RNA) where: Base-Base interactions energy: -93.512 where: short stacking energy: -85.295 Base-Backbone interact. energy: -0.399 local terms energy: -143.945828 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -22.030 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: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -229.914539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.914539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.914539 (E_RNA) where: Base-Base interactions energy: -77.246 where: short stacking energy: -66.812 Base-Backbone interact. energy: -0.952 local terms energy: -151.717068 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: 3.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -873.434054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.434054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.434054 (E_RNA) where: Base-Base interactions energy: -612.548 where: short stacking energy: -257.107 Base-Backbone interact. energy: 2.128 local terms energy: -263.013592 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -55.634 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -72.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -839.680814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.680814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.680814 (E_RNA) where: Base-Base interactions energy: -595.395 where: short stacking energy: -245.491 Base-Backbone interact. energy: 0.610 local terms energy: -244.896023 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -74.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -788.757061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.757061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.757061 (E_RNA) where: Base-Base interactions energy: -553.396 where: short stacking energy: -232.346 Base-Backbone interact. energy: -0.324 local terms energy: -235.037500 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -64.758 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: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -773.886317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.886317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.886317 (E_RNA) where: Base-Base interactions energy: -549.187 where: short stacking energy: -223.668 Base-Backbone interact. energy: -0.797 local terms energy: -223.902732 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -52.895 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -62.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -702.970635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.970635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.970635 (E_RNA) where: Base-Base interactions energy: -470.123 where: short stacking energy: -219.216 Base-Backbone interact. energy: -1.582 local terms energy: -231.265577 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -55.944 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: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -730.280001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.280001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.280001 (E_RNA) where: Base-Base interactions energy: -503.603 where: short stacking energy: -200.999 Base-Backbone interact. energy: -1.616 local terms energy: -225.061340 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -57.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -659.842829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.842829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.842829 (E_RNA) where: Base-Base interactions energy: -445.833 where: short stacking energy: -186.432 Base-Backbone interact. energy: 0.819 local terms energy: -214.828286 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -53.261 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: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -434.521416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.521416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.521416 (E_RNA) where: Base-Base interactions energy: -266.003 where: short stacking energy: -133.696 Base-Backbone interact. energy: -0.041 local terms energy: -168.477045 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -28.517 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: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -267.139787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.139787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.139787 (E_RNA) where: Base-Base interactions energy: -117.404 where: short stacking energy: -65.158 Base-Backbone interact. energy: 0.342 local terms energy: -150.078561 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -10.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -202.605270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.605270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.605270 (E_RNA) where: Base-Base interactions energy: -73.509 where: short stacking energy: -55.905 Base-Backbone interact. energy: 1.854 local terms energy: -130.949521 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: 3.023 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: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -882.714716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.714716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.714716 (E_RNA) where: Base-Base interactions energy: -620.544 where: short stacking energy: -253.325 Base-Backbone interact. energy: -0.794 local terms energy: -261.376150 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -72.185 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: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -794.828021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.828021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.828021 (E_RNA) where: Base-Base interactions energy: -553.586 where: short stacking energy: -252.558 Base-Backbone interact. energy: -0.087 local terms energy: -241.154932 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -71.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -822.486068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.486068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.486068 (E_RNA) where: Base-Base interactions energy: -588.539 where: short stacking energy: -249.899 Base-Backbone interact. energy: 2.863 local terms energy: -236.809513 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -76.733 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: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -772.033447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.033447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.033447 (E_RNA) where: Base-Base interactions energy: -543.259 where: short stacking energy: -214.919 Base-Backbone interact. energy: -0.800 local terms energy: -227.974373 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -55.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -694.723712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.723712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.723712 (E_RNA) where: Base-Base interactions energy: -478.419 where: short stacking energy: -214.856 Base-Backbone interact. energy: -0.209 local terms energy: -216.096317 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -57.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -686.550067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.550067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.550067 (E_RNA) where: Base-Base interactions energy: -481.810 where: short stacking energy: -189.200 Base-Backbone interact. energy: 0.239 local terms energy: -204.979140 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -51.220 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: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -706.836951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.836951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.836951 (E_RNA) where: Base-Base interactions energy: -495.711 where: short stacking energy: -222.366 Base-Backbone interact. energy: -1.062 local terms energy: -210.064012 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -53.342 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: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -446.038487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.038487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.038487 (E_RNA) where: Base-Base interactions energy: -278.681 where: short stacking energy: -140.213 Base-Backbone interact. energy: 1.699 local terms energy: -169.056871 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -22.646 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: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -252.648144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.648144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.648144 (E_RNA) where: Base-Base interactions energy: -119.562 where: short stacking energy: -79.713 Base-Backbone interact. energy: -0.535 local terms energy: -132.551090 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: 9.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -218.992651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.992651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.992651 (E_RNA) where: Base-Base interactions energy: -68.807 where: short stacking energy: -61.733 Base-Backbone interact. energy: 0.524 local terms energy: -150.710483 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: 1.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -873.879435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.879435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.879435 (E_RNA) where: Base-Base interactions energy: -623.700 where: short stacking energy: -252.926 Base-Backbone interact. energy: -1.815 local terms energy: -248.364156 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -69.019 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: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -792.084810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.084810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.084810 (E_RNA) where: Base-Base interactions energy: -536.193 where: short stacking energy: -239.978 Base-Backbone interact. energy: -0.800 local terms energy: -255.092244 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -72.688 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: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -816.490099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.490099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.490099 (E_RNA) where: Base-Base interactions energy: -570.955 where: short stacking energy: -227.300 Base-Backbone interact. energy: -1.114 local terms energy: -244.421231 where: bonds (distance) C4'-P energy: -48.943 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -70.673 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: 304 Temperature: 1.050000 Total energy: -768.841299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.841299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.841299 (E_RNA) where: Base-Base interactions energy: -532.613 where: short stacking energy: -222.930 Base-Backbone interact. energy: -1.813 local terms energy: -234.414744 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -61.931 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: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -702.690873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.690873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.690873 (E_RNA) where: Base-Base interactions energy: -466.063 where: short stacking energy: -191.057 Base-Backbone interact. energy: -2.736 local terms energy: -233.891306 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -47.641 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: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -670.831690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.831690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.831690 (E_RNA) where: Base-Base interactions energy: -467.813 where: short stacking energy: -205.260 Base-Backbone interact. energy: -0.239 local terms energy: -202.779114 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -56.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -663.413354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.413354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.413354 (E_RNA) where: Base-Base interactions energy: -464.747 where: short stacking energy: -197.175 Base-Backbone interact. energy: -0.029 local terms energy: -198.637300 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -48.737 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: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -447.869047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.869047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.869047 (E_RNA) where: Base-Base interactions energy: -274.893 where: short stacking energy: -126.371 Base-Backbone interact. energy: -1.474 local terms energy: -171.502251 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -26.335 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: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -289.574586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.574586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.574586 (E_RNA) where: Base-Base interactions energy: -151.626 where: short stacking energy: -88.716 Base-Backbone interact. energy: -0.957 local terms energy: -136.990908 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -9.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -215.151805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.151805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.151805 (E_RNA) where: Base-Base interactions energy: -95.453 where: short stacking energy: -71.862 Base-Backbone interact. energy: 3.889 local terms energy: -123.587203 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: 0.874 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: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -880.396900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.396900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.396900 (E_RNA) where: Base-Base interactions energy: -614.146 where: short stacking energy: -249.163 Base-Backbone interact. energy: -1.415 local terms energy: -264.836353 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -54.416 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -75.929 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: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -825.897274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.897274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.897274 (E_RNA) where: Base-Base interactions energy: -580.451 where: short stacking energy: -247.323 Base-Backbone interact. energy: 0.607 local terms energy: -246.053290 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -52.903 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -72.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -781.694903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.694903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.694903 (E_RNA) where: Base-Base interactions energy: -532.023 where: short stacking energy: -239.160 Base-Backbone interact. energy: -0.993 local terms energy: -248.678618 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -71.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -764.897485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.897485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.897485 (E_RNA) where: Base-Base interactions energy: -537.683 where: short stacking energy: -229.129 Base-Backbone interact. energy: 1.768 local terms energy: -228.982090 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -58.095 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: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -692.528699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.528699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.528699 (E_RNA) where: Base-Base interactions energy: -472.234 where: short stacking energy: -216.727 Base-Backbone interact. energy: -0.179 local terms energy: -220.116129 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -63.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -694.940790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.940790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.940790 (E_RNA) where: Base-Base interactions energy: -474.302 where: short stacking energy: -209.968 Base-Backbone interact. energy: -0.017 local terms energy: -220.621917 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -61.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -656.659535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.659535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.659535 (E_RNA) where: Base-Base interactions energy: -472.012 where: short stacking energy: -197.614 Base-Backbone interact. energy: -0.468 local terms energy: -184.179032 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -40.184 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: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -439.204970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.204970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.204970 (E_RNA) where: Base-Base interactions energy: -271.383 where: short stacking energy: -127.217 Base-Backbone interact. energy: 1.343 local terms energy: -169.164612 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -19.695 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: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -289.959605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.959605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.959605 (E_RNA) where: Base-Base interactions energy: -142.338 where: short stacking energy: -85.491 Base-Backbone interact. energy: 2.676 local terms energy: -150.297044 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -8.198 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: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -203.008164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.008164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.008164 (E_RNA) where: Base-Base interactions energy: -75.371 where: short stacking energy: -67.013 Base-Backbone interact. energy: -0.819 local terms energy: -126.818779 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: 11.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -892.317226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.317226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.317226 (E_RNA) where: Base-Base interactions energy: -631.158 where: short stacking energy: -249.470 Base-Backbone interact. energy: 0.215 local terms energy: -261.374540 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -43.601 tors. eta vs tors. theta energy: -73.998 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: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -835.810341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.810341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.810341 (E_RNA) where: Base-Base interactions energy: -588.911 where: short stacking energy: -246.878 Base-Backbone interact. energy: -0.831 local terms energy: -246.068243 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -71.823 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: 306 Temperature: 1.000000 Total energy: -754.021338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.021338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.021338 (E_RNA) where: Base-Base interactions energy: -545.088 where: short stacking energy: -211.117 Base-Backbone interact. energy: -0.662 local terms energy: -208.271554 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -28.780 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: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -759.518041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.518041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.518041 (E_RNA) where: Base-Base interactions energy: -511.404 where: short stacking energy: -225.176 Base-Backbone interact. energy: -1.275 local terms energy: -246.838875 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -68.743 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: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -719.513710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.513710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.513710 (E_RNA) where: Base-Base interactions energy: -481.770 where: short stacking energy: -220.023 Base-Backbone interact. energy: -0.283 local terms energy: -237.460928 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -63.557 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: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -678.142075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.142075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.142075 (E_RNA) where: Base-Base interactions energy: -467.436 where: short stacking energy: -206.467 Base-Backbone interact. energy: -0.620 local terms energy: -210.086237 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -59.016 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: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -616.852423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.852423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.852423 (E_RNA) where: Base-Base interactions energy: -410.692 where: short stacking energy: -171.782 Base-Backbone interact. energy: -0.306 local terms energy: -205.853999 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -42.781 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: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -462.629504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.629504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.629504 (E_RNA) where: Base-Base interactions energy: -297.284 where: short stacking energy: -135.854 Base-Backbone interact. energy: 0.402 local terms energy: -165.747789 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -30.291 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: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -287.941272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.941272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.941272 (E_RNA) where: Base-Base interactions energy: -153.757 where: short stacking energy: -95.622 Base-Backbone interact. energy: 1.275 local terms energy: -135.459771 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -10.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -221.799277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.799277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.799277 (E_RNA) where: Base-Base interactions energy: -98.121 where: short stacking energy: -70.566 Base-Backbone interact. energy: 0.553 local terms energy: -124.231550 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: 0.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -879.790528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.790528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.790528 (E_RNA) where: Base-Base interactions energy: -623.208 where: short stacking energy: -258.502 Base-Backbone interact. energy: -0.646 local terms energy: -255.936426 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -54.398 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -72.459 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: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -845.100963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.100963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.100963 (E_RNA) where: Base-Base interactions energy: -596.401 where: short stacking energy: -247.853 Base-Backbone interact. energy: -1.677 local terms energy: -247.022160 where: bonds (distance) C4'-P energy: -50.773 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -72.895 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: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -776.070597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.070597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.070597 (E_RNA) where: Base-Base interactions energy: -540.094 where: short stacking energy: -212.863 Base-Backbone interact. energy: -1.264 local terms energy: -234.712744 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -40.749 tors. eta vs tors. theta energy: -59.640 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: 307 Temperature: 1.050000 Total energy: -731.422452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.422452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.422452 (E_RNA) where: Base-Base interactions energy: -491.185 where: short stacking energy: -236.812 Base-Backbone interact. energy: -0.373 local terms energy: -239.864286 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -49.770 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -73.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -711.002723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.002723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.002723 (E_RNA) where: Base-Base interactions energy: -488.105 where: short stacking energy: -201.865 Base-Backbone interact. energy: 0.302 local terms energy: -223.199440 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -55.307 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: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -666.803460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.803460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.803460 (E_RNA) where: Base-Base interactions energy: -467.196 where: short stacking energy: -191.822 Base-Backbone interact. energy: -0.475 local terms energy: -199.132388 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -52.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -631.070630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.070630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.070630 (E_RNA) where: Base-Base interactions energy: -420.225 where: short stacking energy: -175.519 Base-Backbone interact. energy: -0.965 local terms energy: -209.879812 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -46.433 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: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -441.373926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.373926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.373926 (E_RNA) where: Base-Base interactions energy: -273.926 where: short stacking energy: -146.321 Base-Backbone interact. energy: 0.275 local terms energy: -167.723436 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -24.035 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: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -255.429900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.429900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.429900 (E_RNA) where: Base-Base interactions energy: -139.347 where: short stacking energy: -85.460 Base-Backbone interact. energy: -0.663 local terms energy: -115.420309 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -5.282 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: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -237.348210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.348210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.348210 (E_RNA) where: Base-Base interactions energy: -101.657 where: short stacking energy: -65.726 Base-Backbone interact. energy: 1.027 local terms energy: -136.717991 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: 0.108 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: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -887.923735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.923735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.923735 (E_RNA) where: Base-Base interactions energy: -637.239 where: short stacking energy: -268.602 Base-Backbone interact. energy: -0.056 local terms energy: -250.628544 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -74.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -832.829915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.829915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.829915 (E_RNA) where: Base-Base interactions energy: -583.970 where: short stacking energy: -251.603 Base-Backbone interact. energy: 0.084 local terms energy: -248.944281 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -54.268 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -73.313 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: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -764.978469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.978469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.978469 (E_RNA) where: Base-Base interactions energy: -538.240 where: short stacking energy: -225.689 Base-Backbone interact. energy: -1.144 local terms energy: -225.594079 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -48.808 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -62.711 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: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -720.149643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.149643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.149643 (E_RNA) where: Base-Base interactions energy: -498.711 where: short stacking energy: -231.927 Base-Backbone interact. energy: -0.998 local terms energy: -220.440605 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -65.824 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: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -727.092677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.092677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.092677 (E_RNA) where: Base-Base interactions energy: -496.573 where: short stacking energy: -207.301 Base-Backbone interact. energy: -1.586 local terms energy: -228.934042 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -60.924 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: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -696.416967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.416967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.416967 (E_RNA) where: Base-Base interactions energy: -491.750 where: short stacking energy: -218.225 Base-Backbone interact. energy: -0.595 local terms energy: -204.071747 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -62.468 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: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -617.088865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.088865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.088865 (E_RNA) where: Base-Base interactions energy: -419.086 where: short stacking energy: -172.620 Base-Backbone interact. energy: -0.184 local terms energy: -197.819215 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -39.382 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: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -460.364277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.364277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.364277 (E_RNA) where: Base-Base interactions energy: -288.161 where: short stacking energy: -139.463 Base-Backbone interact. energy: -0.506 local terms energy: -171.697243 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -24.333 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: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -253.044022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.044022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.044022 (E_RNA) where: Base-Base interactions energy: -135.515 where: short stacking energy: -75.388 Base-Backbone interact. energy: 1.069 local terms energy: -118.598158 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: 6.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -251.304511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.304511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.304511 (E_RNA) where: Base-Base interactions energy: -98.121 where: short stacking energy: -58.402 Base-Backbone interact. energy: 3.294 local terms energy: -156.477147 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -5.259 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: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -890.235684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.235684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.235684 (E_RNA) where: Base-Base interactions energy: -631.307 where: short stacking energy: -261.897 Base-Backbone interact. energy: -0.227 local terms energy: -258.701666 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -57.638 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -79.392 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: 309 Temperature: 0.950000 Total energy: -821.324345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.324345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.324345 (E_RNA) where: Base-Base interactions energy: -583.825 where: short stacking energy: -251.669 Base-Backbone interact. energy: 2.749 local terms energy: -240.248943 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -74.556 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: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -777.459150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.459150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.459150 (E_RNA) where: Base-Base interactions energy: -541.388 where: short stacking energy: -236.663 Base-Backbone interact. energy: 0.445 local terms energy: -236.515764 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -60.618 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: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -751.349249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.349249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.349249 (E_RNA) where: Base-Base interactions energy: -515.003 where: short stacking energy: -225.649 Base-Backbone interact. energy: -1.330 local terms energy: -235.017174 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -52.947 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -60.354 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: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -705.216565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.216565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.216565 (E_RNA) where: Base-Base interactions energy: -473.125 where: short stacking energy: -223.008 Base-Backbone interact. energy: -0.732 local terms energy: -231.359679 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -60.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -731.806926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.806926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.806926 (E_RNA) where: Base-Base interactions energy: -513.313 where: short stacking energy: -221.035 Base-Backbone interact. energy: -0.226 local terms energy: -218.267715 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -57.858 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: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -610.640535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.640535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.640535 (E_RNA) where: Base-Base interactions energy: -426.651 where: short stacking energy: -165.454 Base-Backbone interact. energy: -0.429 local terms energy: -183.560148 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -40.931 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: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -477.362603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.362603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.362603 (E_RNA) where: Base-Base interactions energy: -317.528 where: short stacking energy: -132.883 Base-Backbone interact. energy: -1.649 local terms energy: -158.185096 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -22.221 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: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -223.512716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.512716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.512716 (E_RNA) where: Base-Base interactions energy: -101.970 where: short stacking energy: -69.001 Base-Backbone interact. energy: -0.721 local terms energy: -120.821928 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: 9.607 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: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -248.110736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.110736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.110736 (E_RNA) where: Base-Base interactions energy: -108.271 where: short stacking energy: -63.628 Base-Backbone interact. energy: -0.834 local terms energy: -139.005433 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -26.983 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: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -891.785540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.785540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.785540 (E_RNA) where: Base-Base interactions energy: -634.993 where: short stacking energy: -267.522 Base-Backbone interact. energy: -0.758 local terms energy: -256.034424 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -56.005 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -77.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -827.824134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.824134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.824134 (E_RNA) where: Base-Base interactions energy: -585.860 where: short stacking energy: -255.218 Base-Backbone interact. energy: -0.662 local terms energy: -241.302157 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -54.752 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -76.585 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: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -785.236257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.236257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.236257 (E_RNA) where: Base-Base interactions energy: -533.478 where: short stacking energy: -234.021 Base-Backbone interact. energy: -1.616 local terms energy: -250.142185 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -57.902 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -65.849 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: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -793.569786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.569786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.569786 (E_RNA) where: Base-Base interactions energy: -558.971 where: short stacking energy: -232.539 Base-Backbone interact. energy: -0.841 local terms energy: -233.757936 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -61.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -746.501774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.501774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.501774 (E_RNA) where: Base-Base interactions energy: -537.620 where: short stacking energy: -218.645 Base-Backbone interact. energy: 1.099 local terms energy: -209.980144 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -61.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -719.043180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.043180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.043180 (E_RNA) where: Base-Base interactions energy: -484.706 where: short stacking energy: -221.036 Base-Backbone interact. energy: -1.968 local terms energy: -232.369674 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -56.517 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -66.917 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: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -606.261157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.261157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.261157 (E_RNA) where: Base-Base interactions energy: -409.427 where: short stacking energy: -182.654 Base-Backbone interact. energy: -0.336 local terms energy: -196.498088 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -42.699 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: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -490.456663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.456663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.456663 (E_RNA) where: Base-Base interactions energy: -314.128 where: short stacking energy: -131.753 Base-Backbone interact. energy: -1.685 local terms energy: -174.643336 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -23.108 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: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -252.228676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.228676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.228676 (E_RNA) where: Base-Base interactions energy: -115.583 where: short stacking energy: -83.634 Base-Backbone interact. energy: 1.012 local terms energy: -137.656829 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -9.817 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: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -207.006006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.006006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.006006 (E_RNA) where: Base-Base interactions energy: -69.210 where: short stacking energy: -56.772 Base-Backbone interact. energy: 1.536 local terms energy: -139.331842 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -3.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -895.221736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.221736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.221736 (E_RNA) where: Base-Base interactions energy: -630.639 where: short stacking energy: -254.210 Base-Backbone interact. energy: -1.003 local terms energy: -263.579702 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -43.367 tors. eta vs tors. theta energy: -74.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -840.484173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.484173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.484173 (E_RNA) where: Base-Base interactions energy: -591.773 where: short stacking energy: -256.554 Base-Backbone interact. energy: -0.421 local terms energy: -248.290001 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -73.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -776.080514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.080514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.080514 (E_RNA) where: Base-Base interactions energy: -538.220 where: short stacking energy: -235.526 Base-Backbone interact. energy: -1.004 local terms energy: -236.856361 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -64.790 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: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -790.923516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.923516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.923516 (E_RNA) where: Base-Base interactions energy: -564.317 where: short stacking energy: -226.968 Base-Backbone interact. energy: -0.568 local terms energy: -226.038909 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -43.224 tors. eta vs tors. theta energy: -62.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -733.866104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.866104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.866104 (E_RNA) where: Base-Base interactions energy: -514.177 where: short stacking energy: -226.431 Base-Backbone interact. energy: 0.052 local terms energy: -219.741688 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -62.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -691.569154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.569154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.569154 (E_RNA) where: Base-Base interactions energy: -465.619 where: short stacking energy: -224.508 Base-Backbone interact. energy: -1.167 local terms energy: -224.782202 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -50.546 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -58.025 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: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -574.918602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.918602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.918602 (E_RNA) where: Base-Base interactions energy: -390.562 where: short stacking energy: -164.813 Base-Backbone interact. energy: -1.054 local terms energy: -183.302484 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -35.836 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: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -499.786847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.786847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.786847 (E_RNA) where: Base-Base interactions energy: -338.611 where: short stacking energy: -141.629 Base-Backbone interact. energy: 1.040 local terms energy: -162.215943 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -23.930 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: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -230.820441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.820441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.820441 (E_RNA) where: Base-Base interactions energy: -94.442 where: short stacking energy: -73.012 Base-Backbone interact. energy: 0.618 local terms energy: -136.996200 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: 1.733 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: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -226.669471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.669471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.669471 (E_RNA) where: Base-Base interactions energy: -98.823 where: short stacking energy: -80.619 Base-Backbone interact. energy: -1.212 local terms energy: -126.634788 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -5.413 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: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -888.583148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.583148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.583148 (E_RNA) where: Base-Base interactions energy: -631.065 where: short stacking energy: -256.999 Base-Backbone interact. energy: 0.392 local terms energy: -257.910771 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -42.914 tors. eta vs tors. theta energy: -75.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -841.652316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.652316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.652316 (E_RNA) where: Base-Base interactions energy: -583.144 where: short stacking energy: -264.636 Base-Backbone interact. energy: -0.972 local terms energy: -257.536447 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -78.420 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: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -767.775713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.775713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.775713 (E_RNA) where: Base-Base interactions energy: -531.966 where: short stacking energy: -231.917 Base-Backbone interact. energy: -0.760 local terms energy: -235.049900 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -67.590 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: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -794.389740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.389740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.389740 (E_RNA) where: Base-Base interactions energy: -554.442 where: short stacking energy: -222.491 Base-Backbone interact. energy: -0.271 local terms energy: -239.676480 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -56.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -731.342990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.342990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.342990 (E_RNA) where: Base-Base interactions energy: -519.027 where: short stacking energy: -214.050 Base-Backbone interact. energy: -0.480 local terms energy: -211.835858 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -57.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -725.648512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.648512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.648512 (E_RNA) where: Base-Base interactions energy: -482.690 where: short stacking energy: -226.412 Base-Backbone interact. energy: -0.309 local terms energy: -242.649696 where: bonds (distance) C4'-P energy: -51.954 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -67.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -571.391060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.391060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.391060 (E_RNA) where: Base-Base interactions energy: -386.409 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.357 local terms energy: -184.625142 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -47.667 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: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -508.545911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.545911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.545911 (E_RNA) where: Base-Base interactions energy: -346.039 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.401 local terms energy: -162.106160 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -30.628 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: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -262.653048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.653048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.653048 (E_RNA) where: Base-Base interactions energy: -97.785 where: short stacking energy: -91.884 Base-Backbone interact. energy: 0.090 local terms energy: -164.958003 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -13.833 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: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -209.689361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.689361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.689361 (E_RNA) where: Base-Base interactions energy: -84.923 where: short stacking energy: -78.602 Base-Backbone interact. energy: -1.295 local terms energy: -123.471230 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -2.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -892.007303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.007303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.007303 (E_RNA) where: Base-Base interactions energy: -630.041 where: short stacking energy: -268.293 Base-Backbone interact. energy: -0.125 local terms energy: -261.841067 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -55.281 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -80.455 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: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -841.634220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.634220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.634220 (E_RNA) where: Base-Base interactions energy: -578.413 where: short stacking energy: -252.443 Base-Backbone interact. energy: -0.496 local terms energy: -262.725050 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -52.866 flat angles P-C4'-P energy: -40.408 tors. eta vs tors. theta energy: -77.001 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: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -762.824175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.824175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.824175 (E_RNA) where: Base-Base interactions energy: -533.805 where: short stacking energy: -224.441 Base-Backbone interact. energy: 0.929 local terms energy: -229.947768 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -56.983 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -57.703 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: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -818.191511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.191511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.191511 (E_RNA) where: Base-Base interactions energy: -582.248 where: short stacking energy: -233.830 Base-Backbone interact. energy: 2.999 local terms energy: -238.942519 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -71.920 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: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -717.671171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.671171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.671171 (E_RNA) where: Base-Base interactions energy: -508.776 where: short stacking energy: -213.521 Base-Backbone interact. energy: -0.313 local terms energy: -208.582034 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -57.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -679.109543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.109543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.109543 (E_RNA) where: Base-Base interactions energy: -453.218 where: short stacking energy: -203.363 Base-Backbone interact. energy: -0.399 local terms energy: -225.492254 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -58.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -597.138957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.138957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.138957 (E_RNA) where: Base-Base interactions energy: -398.772 where: short stacking energy: -170.587 Base-Backbone interact. energy: -1.235 local terms energy: -197.131370 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -44.098 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: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -501.111952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.111952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.111952 (E_RNA) where: Base-Base interactions energy: -333.323 where: short stacking energy: -149.995 Base-Backbone interact. energy: -0.703 local terms energy: -167.085975 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -36.030 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: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -212.528054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.528054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.528054 (E_RNA) where: Base-Base interactions energy: -83.315 where: short stacking energy: -62.824 Base-Backbone interact. energy: -0.946 local terms energy: -128.267642 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: 3.863 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: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -237.526445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.526445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.526445 (E_RNA) where: Base-Base interactions energy: -108.049 where: short stacking energy: -85.345 Base-Backbone interact. energy: 0.071 local terms energy: -129.549302 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: 0.220 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: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -890.863933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.863933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.863933 (E_RNA) where: Base-Base interactions energy: -649.175 where: short stacking energy: -267.320 Base-Backbone interact. energy: -1.335 local terms energy: -240.354302 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -71.686 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: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -850.343470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.343470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.343470 (E_RNA) where: Base-Base interactions energy: -587.634 where: short stacking energy: -251.943 Base-Backbone interact. energy: -0.367 local terms energy: -262.343063 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -54.622 flat angles C4'-P-C4' energy: -53.957 flat angles P-C4'-P energy: -37.606 tors. eta vs tors. theta energy: -72.924 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: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -815.520660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.520660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.520660 (E_RNA) where: Base-Base interactions energy: -575.622 where: short stacking energy: -238.900 Base-Backbone interact. energy: -0.995 local terms energy: -238.903155 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -72.650 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: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -756.028455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.028455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.028455 (E_RNA) where: Base-Base interactions energy: -527.432 where: short stacking energy: -228.916 Base-Backbone interact. energy: -0.192 local terms energy: -228.403949 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -61.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -719.246600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.246600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.246600 (E_RNA) where: Base-Base interactions energy: -503.912 where: short stacking energy: -216.021 Base-Backbone interact. energy: -0.455 local terms energy: -214.879240 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -50.800 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: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -666.708804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.708804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.708804 (E_RNA) where: Base-Base interactions energy: -451.776 where: short stacking energy: -209.670 Base-Backbone interact. energy: -0.501 local terms energy: -214.432475 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -58.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -584.478379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.478379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.478379 (E_RNA) where: Base-Base interactions energy: -396.595 where: short stacking energy: -154.241 Base-Backbone interact. energy: -0.106 local terms energy: -187.776917 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -563.680916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.680916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.680916 (E_RNA) where: Base-Base interactions energy: -367.315 where: short stacking energy: -156.900 Base-Backbone interact. energy: -0.134 local terms energy: -196.231369 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -32.511 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: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -252.070088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.070088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.070088 (E_RNA) where: Base-Base interactions energy: -110.929 where: short stacking energy: -95.936 Base-Backbone interact. energy: -0.453 local terms energy: -140.688376 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -1.780 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: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -203.517352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.517352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.517352 (E_RNA) where: Base-Base interactions energy: -78.465 where: short stacking energy: -64.691 Base-Backbone interact. energy: 4.141 local terms energy: -129.193040 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: 3.149 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: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -884.098412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.098412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.098412 (E_RNA) where: Base-Base interactions energy: -621.011 where: short stacking energy: -263.277 Base-Backbone interact. energy: -2.707 local terms energy: -260.380088 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -53.130 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -78.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -840.987877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.987877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.987877 (E_RNA) where: Base-Base interactions energy: -586.754 where: short stacking energy: -246.361 Base-Backbone interact. energy: -1.020 local terms energy: -253.214015 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -74.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -843.808466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.808466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.808466 (E_RNA) where: Base-Base interactions energy: -600.214 where: short stacking energy: -241.432 Base-Backbone interact. energy: -1.079 local terms energy: -242.515958 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -66.980 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: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -755.152311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.152311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.152311 (E_RNA) where: Base-Base interactions energy: -511.782 where: short stacking energy: -226.478 Base-Backbone interact. energy: -0.501 local terms energy: -242.869000 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -61.890 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: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -730.430932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.430932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.430932 (E_RNA) where: Base-Base interactions energy: -511.456 where: short stacking energy: -210.553 Base-Backbone interact. energy: 1.540 local terms energy: -220.515348 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -55.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -654.702597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.702597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.702597 (E_RNA) where: Base-Base interactions energy: -439.565 where: short stacking energy: -183.545 Base-Backbone interact. energy: -0.854 local terms energy: -214.284165 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -620.955570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.955570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.955570 (E_RNA) where: Base-Base interactions energy: -423.470 where: short stacking energy: -167.409 Base-Backbone interact. energy: -2.470 local terms energy: -195.015281 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -44.702 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: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -527.056169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.056169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.056169 (E_RNA) where: Base-Base interactions energy: -362.565 where: short stacking energy: -151.774 Base-Backbone interact. energy: 0.234 local terms energy: -164.725578 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -39.475 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: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -217.060021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.060021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.060021 (E_RNA) where: Base-Base interactions energy: -75.746 where: short stacking energy: -71.241 Base-Backbone interact. energy: 0.503 local terms energy: -141.816828 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -1.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -219.304117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.304117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.304117 (E_RNA) where: Base-Base interactions energy: -77.707 where: short stacking energy: -60.442 Base-Backbone interact. energy: 0.374 local terms energy: -141.971344 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -22.589 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -900.881749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.881749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.881749 (E_RNA) where: Base-Base interactions energy: -632.974 where: short stacking energy: -251.496 Base-Backbone interact. energy: -0.774 local terms energy: -267.134155 where: bonds (distance) C4'-P energy: -50.933 bonds (distance) P-C4' energy: -52.802 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -77.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -836.113918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.113918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.113918 (E_RNA) where: Base-Base interactions energy: -592.256 where: short stacking energy: -252.502 Base-Backbone interact. energy: -0.760 local terms energy: -243.098058 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -76.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -829.046203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.046203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.046203 (E_RNA) where: Base-Base interactions energy: -580.274 where: short stacking energy: -232.002 Base-Backbone interact. energy: -0.565 local terms energy: -248.207502 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -67.257 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: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -754.208139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.208139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.208139 (E_RNA) where: Base-Base interactions energy: -511.963 where: short stacking energy: -223.121 Base-Backbone interact. energy: -0.058 local terms energy: -242.187127 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -62.960 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: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -735.933230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.933230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.933230 (E_RNA) where: Base-Base interactions energy: -514.691 where: short stacking energy: -217.280 Base-Backbone interact. energy: -0.158 local terms energy: -221.083347 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -60.180 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: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -647.809491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.809491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.809491 (E_RNA) where: Base-Base interactions energy: -433.041 where: short stacking energy: -194.182 Base-Backbone interact. energy: -0.239 local terms energy: -214.529441 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -45.676 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -51.883 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: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -542.930964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.930964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.930964 (E_RNA) where: Base-Base interactions energy: -361.140 where: short stacking energy: -149.423 Base-Backbone interact. energy: -1.308 local terms energy: -180.482182 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -25.741 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: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -580.964321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.964321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.964321 (E_RNA) where: Base-Base interactions energy: -373.120 where: short stacking energy: -155.707 Base-Backbone interact. energy: -0.304 local terms energy: -207.540591 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -27.691 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: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -224.138933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.138933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.138933 (E_RNA) where: Base-Base interactions energy: -82.572 where: short stacking energy: -74.786 Base-Backbone interact. energy: 1.230 local terms energy: -142.796860 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -10.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -200.833274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.833274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.833274 (E_RNA) where: Base-Base interactions energy: -69.751 where: short stacking energy: -56.160 Base-Backbone interact. energy: 0.036 local terms energy: -131.117399 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: 6.425 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: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -895.268590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.268590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.268590 (E_RNA) where: Base-Base interactions energy: -642.760 where: short stacking energy: -263.579 Base-Backbone interact. energy: -1.894 local terms energy: -250.614975 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -43.382 tors. eta vs tors. theta energy: -74.697 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: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -856.981475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.981475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.981475 (E_RNA) where: Base-Base interactions energy: -598.791 where: short stacking energy: -246.610 Base-Backbone interact. energy: -0.085 local terms energy: -258.106281 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -70.965 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: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -825.189439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.189439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.189439 (E_RNA) where: Base-Base interactions energy: -568.075 where: short stacking energy: -249.019 Base-Backbone interact. energy: -0.251 local terms energy: -256.863219 where: bonds (distance) C4'-P energy: -49.476 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -74.448 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: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -747.608069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.608069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.608069 (E_RNA) where: Base-Base interactions energy: -530.045 where: short stacking energy: -211.675 Base-Backbone interact. energy: -1.076 local terms energy: -216.486376 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -57.389 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -55.106 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: 317 Temperature: 1.100000 Total energy: -750.550109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.550109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.550109 (E_RNA) where: Base-Base interactions energy: -520.742 where: short stacking energy: -221.427 Base-Backbone interact. energy: -0.954 local terms energy: -228.854297 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -60.673 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: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -631.107681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.107681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.107681 (E_RNA) where: Base-Base interactions energy: -420.374 where: short stacking energy: -175.737 Base-Backbone interact. energy: 1.423 local terms energy: -212.157026 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -49.271 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: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -554.382280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.382280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.382280 (E_RNA) where: Base-Base interactions energy: -365.366 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.702 local terms energy: -188.313759 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -36.614 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: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -540.603952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.603952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.603952 (E_RNA) where: Base-Base interactions energy: -354.834 where: short stacking energy: -140.531 Base-Backbone interact. energy: 0.689 local terms energy: -186.459173 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -35.248 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: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -256.986435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.986435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.986435 (E_RNA) where: Base-Base interactions energy: -136.224 where: short stacking energy: -84.033 Base-Backbone interact. energy: -1.479 local terms energy: -119.283268 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -0.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -214.380157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.380157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.380157 (E_RNA) where: Base-Base interactions energy: -101.415 where: short stacking energy: -80.405 Base-Backbone interact. energy: 0.876 local terms energy: -113.841308 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: 2.289 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: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -898.859093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.859093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.859093 (E_RNA) where: Base-Base interactions energy: -643.065 where: short stacking energy: -270.652 Base-Backbone interact. energy: 1.939 local terms energy: -257.732325 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -75.884 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: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -868.541770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.541770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.541770 (E_RNA) where: Base-Base interactions energy: -614.954 where: short stacking energy: -265.347 Base-Backbone interact. energy: -0.435 local terms energy: -253.153318 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -77.021 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: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -811.899843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.899843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.899843 (E_RNA) where: Base-Base interactions energy: -576.949 where: short stacking energy: -231.929 Base-Backbone interact. energy: -1.131 local terms energy: -233.819531 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -69.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -756.437859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.437859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.437859 (E_RNA) where: Base-Base interactions energy: -528.507 where: short stacking energy: -217.475 Base-Backbone interact. energy: 0.521 local terms energy: -228.452040 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -59.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -727.820483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.820483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.820483 (E_RNA) where: Base-Base interactions energy: -505.578 where: short stacking energy: -207.659 Base-Backbone interact. energy: -0.499 local terms energy: -221.743601 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -57.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -657.967358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.967358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.967358 (E_RNA) where: Base-Base interactions energy: -441.888 where: short stacking energy: -188.773 Base-Backbone interact. energy: -1.306 local terms energy: -214.773039 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -35.921 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -568.868493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.868493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.868493 (E_RNA) where: Base-Base interactions energy: -373.847 where: short stacking energy: -174.378 Base-Backbone interact. energy: -1.029 local terms energy: -193.992907 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -38.883 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: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -513.401799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.401799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.401799 (E_RNA) where: Base-Base interactions energy: -351.046 where: short stacking energy: -147.835 Base-Backbone interact. energy: -0.982 local terms energy: -161.374611 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -30.921 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: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -292.266332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.266332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.266332 (E_RNA) where: Base-Base interactions energy: -161.060 where: short stacking energy: -75.109 Base-Backbone interact. energy: -1.174 local terms energy: -130.032707 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -1.115 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: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -223.580207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.580207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.580207 (E_RNA) where: Base-Base interactions energy: -102.070 where: short stacking energy: -59.418 Base-Backbone interact. energy: -0.336 local terms energy: -121.174654 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: 4.046 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: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -880.529593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.529593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.529593 (E_RNA) where: Base-Base interactions energy: -637.343 where: short stacking energy: -257.273 Base-Backbone interact. energy: 0.191 local terms energy: -243.378346 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -55.594 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -67.704 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: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -863.691303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.691303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.691303 (E_RNA) where: Base-Base interactions energy: -610.144 where: short stacking energy: -260.777 Base-Backbone interact. energy: -0.246 local terms energy: -253.301063 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -41.266 tors. eta vs tors. theta energy: -77.560 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: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -819.643175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.643175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.643175 (E_RNA) where: Base-Base interactions energy: -577.129 where: short stacking energy: -240.463 Base-Backbone interact. energy: -0.421 local terms energy: -242.092983 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -75.035 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: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -739.962957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.962957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.962957 (E_RNA) where: Base-Base interactions energy: -504.078 where: short stacking energy: -220.303 Base-Backbone interact. energy: 1.518 local terms energy: -237.403011 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -39.410 tors. eta vs tors. theta energy: -66.756 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: 319 Temperature: 1.100000 Total energy: -719.619285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.619285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.619285 (E_RNA) where: Base-Base interactions energy: -492.139 where: short stacking energy: -206.126 Base-Backbone interact. energy: -0.535 local terms energy: -226.946149 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -59.120 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: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -676.693748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.693748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.693748 (E_RNA) where: Base-Base interactions energy: -465.394 where: short stacking energy: -198.774 Base-Backbone interact. energy: -0.473 local terms energy: -210.827091 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -53.549 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: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -595.440470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.440470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.440470 (E_RNA) where: Base-Base interactions energy: -404.406 where: short stacking energy: -159.603 Base-Backbone interact. energy: -0.621 local terms energy: -190.413517 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -507.108146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.108146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.108146 (E_RNA) where: Base-Base interactions energy: -330.804 where: short stacking energy: -145.946 Base-Backbone interact. energy: -0.567 local terms energy: -175.737092 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -34.003 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: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -336.538210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.538210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.538210 (E_RNA) where: Base-Base interactions energy: -181.008 where: short stacking energy: -102.174 Base-Backbone interact. energy: 0.602 local terms energy: -156.132787 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -213.707765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.707765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.707765 (E_RNA) where: Base-Base interactions energy: -101.991 where: short stacking energy: -54.174 Base-Backbone interact. energy: 0.538 local terms energy: -112.254960 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: 6.594 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: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -914.358322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.358322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.358322 (E_RNA) where: Base-Base interactions energy: -647.503 where: short stacking energy: -261.689 Base-Backbone interact. energy: 0.076 local terms energy: -266.931265 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -73.336 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: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -865.833404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.833404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.833404 (E_RNA) where: Base-Base interactions energy: -611.800 where: short stacking energy: -252.174 Base-Backbone interact. energy: -0.937 local terms energy: -253.096569 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -73.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -813.517047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.517047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.517047 (E_RNA) where: Base-Base interactions energy: -570.433 where: short stacking energy: -244.532 Base-Backbone interact. energy: 0.417 local terms energy: -243.500572 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -78.633 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: 320 Temperature: 1.050000 Total energy: -749.470053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.470053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.470053 (E_RNA) where: Base-Base interactions energy: -525.216 where: short stacking energy: -231.372 Base-Backbone interact. energy: -0.355 local terms energy: -223.898995 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -53.052 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -63.648 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: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -724.555766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.555766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.555766 (E_RNA) where: Base-Base interactions energy: -490.053 where: short stacking energy: -221.459 Base-Backbone interact. energy: -0.313 local terms energy: -234.188914 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -63.897 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: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -704.030016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.030016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.030016 (E_RNA) where: Base-Base interactions energy: -498.108 where: short stacking energy: -209.183 Base-Backbone interact. energy: -0.572 local terms energy: -205.349875 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -54.586 flat angles P-C4'-P energy: -28.919 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: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -637.797597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.797597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.797597 (E_RNA) where: Base-Base interactions energy: -438.867 where: short stacking energy: -185.282 Base-Backbone interact. energy: -0.406 local terms energy: -198.524479 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -53.809 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: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -488.841822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.841822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.841822 (E_RNA) where: Base-Base interactions energy: -318.530 where: short stacking energy: -131.506 Base-Backbone interact. energy: 3.387 local terms energy: -173.698895 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -28.484 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: 320 Temperature: 1.300000 Total energy: -322.589470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.589470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.589470 (E_RNA) where: Base-Base interactions energy: -172.565 where: short stacking energy: -98.231 Base-Backbone interact. energy: 1.895 local terms energy: -151.918889 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -24.775 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: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -205.029207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.029207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.029207 (E_RNA) where: Base-Base interactions energy: -66.303 where: short stacking energy: -59.149 Base-Backbone interact. energy: 0.563 local terms energy: -139.289711 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: 5.006 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: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -889.179717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.179717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.179717 (E_RNA) where: Base-Base interactions energy: -637.604 where: short stacking energy: -257.082 Base-Backbone interact. energy: -0.309 local terms energy: -251.267107 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -52.635 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -77.577 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: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -865.499014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.499014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.499014 (E_RNA) where: Base-Base interactions energy: -619.864 where: short stacking energy: -255.492 Base-Backbone interact. energy: 3.227 local terms energy: -248.862632 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -73.691 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: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -810.238541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.238541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.238541 (E_RNA) where: Base-Base interactions energy: -552.768 where: short stacking energy: -229.745 Base-Backbone interact. energy: -1.643 local terms energy: -255.827796 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -55.161 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -73.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -733.456069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.456069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.456069 (E_RNA) where: Base-Base interactions energy: -505.101 where: short stacking energy: -215.201 Base-Backbone interact. energy: 0.955 local terms energy: -229.309470 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -63.394 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: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -740.211090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.211090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.211090 (E_RNA) where: Base-Base interactions energy: -519.453 where: short stacking energy: -228.261 Base-Backbone interact. energy: -0.798 local terms energy: -219.959313 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -53.998 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: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -732.310155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.310155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.310155 (E_RNA) where: Base-Base interactions energy: -516.969 where: short stacking energy: -217.491 Base-Backbone interact. energy: -2.346 local terms energy: -212.994590 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -56.064 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: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -594.731595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.731595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.731595 (E_RNA) where: Base-Base interactions energy: -399.696 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.425 local terms energy: -194.611042 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -34.521 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: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -523.477395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.477395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.477395 (E_RNA) where: Base-Base interactions energy: -333.765 where: short stacking energy: -148.897 Base-Backbone interact. energy: -0.518 local terms energy: -189.194254 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -33.727 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: 321 Temperature: 1.300000 Total energy: -324.886743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.886743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.886743 (E_RNA) where: Base-Base interactions energy: -175.545 where: short stacking energy: -99.183 Base-Backbone interact. energy: -0.594 local terms energy: -148.747228 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -14.388 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: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -211.148041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.148041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.148041 (E_RNA) where: Base-Base interactions energy: -68.401 where: short stacking energy: -59.015 Base-Backbone interact. energy: 1.732 local terms energy: -144.479349 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -48.123 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: 1.625 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: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -892.652116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.652116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.652116 (E_RNA) where: Base-Base interactions energy: -629.282 where: short stacking energy: -244.046 Base-Backbone interact. energy: 0.412 local terms energy: -263.782159 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -56.827 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -75.121 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: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -855.304446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.304446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.304446 (E_RNA) where: Base-Base interactions energy: -608.509 where: short stacking energy: -244.252 Base-Backbone interact. energy: -0.840 local terms energy: -245.955986 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -74.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -811.576389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.576389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.576389 (E_RNA) where: Base-Base interactions energy: -561.366 where: short stacking energy: -236.843 Base-Backbone interact. energy: -0.659 local terms energy: -249.551098 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -71.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -778.073286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.073286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.073286 (E_RNA) where: Base-Base interactions energy: -539.983 where: short stacking energy: -238.119 Base-Backbone interact. energy: -1.757 local terms energy: -236.333714 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -71.131 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: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -751.279058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.279058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.279058 (E_RNA) where: Base-Base interactions energy: -528.875 where: short stacking energy: -230.507 Base-Backbone interact. energy: -0.305 local terms energy: -222.099116 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -59.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -698.773307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.773307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.773307 (E_RNA) where: Base-Base interactions energy: -488.785 where: short stacking energy: -197.377 Base-Backbone interact. energy: -0.383 local terms energy: -209.605171 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -56.515 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: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -634.363286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.363286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.363286 (E_RNA) where: Base-Base interactions energy: -421.469 where: short stacking energy: -184.196 Base-Backbone interact. energy: -1.050 local terms energy: -211.843661 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -50.800 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: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -488.736391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.736391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.736391 (E_RNA) where: Base-Base interactions energy: -337.802 where: short stacking energy: -153.148 Base-Backbone interact. energy: 0.310 local terms energy: -151.245160 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -14.486 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: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -326.728221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.728221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.728221 (E_RNA) where: Base-Base interactions energy: -182.209 where: short stacking energy: -112.560 Base-Backbone interact. energy: -0.046 local terms energy: -144.472909 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -7.345 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: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -225.402814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.402814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.402814 (E_RNA) where: Base-Base interactions energy: -92.747 where: short stacking energy: -75.371 Base-Backbone interact. energy: -1.458 local terms energy: -131.197512 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -5.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -895.988391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.988391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.988391 (E_RNA) where: Base-Base interactions energy: -637.294 where: short stacking energy: -253.388 Base-Backbone interact. energy: -1.227 local terms energy: -257.467430 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -35.879 tors. eta vs tors. theta energy: -73.636 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: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -862.386167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.386167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.386167 (E_RNA) where: Base-Base interactions energy: -609.736 where: short stacking energy: -252.564 Base-Backbone interact. energy: -0.645 local terms energy: -252.004630 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -76.933 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: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -788.541076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.541076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.541076 (E_RNA) where: Base-Base interactions energy: -560.924 where: short stacking energy: -237.124 Base-Backbone interact. energy: -1.382 local terms energy: -226.234465 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -70.741 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: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -760.017990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.017990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.017990 (E_RNA) where: Base-Base interactions energy: -532.647 where: short stacking energy: -233.679 Base-Backbone interact. energy: -0.237 local terms energy: -227.133639 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -57.471 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -65.207 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: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -753.294113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.294113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.294113 (E_RNA) where: Base-Base interactions energy: -523.008 where: short stacking energy: -236.287 Base-Backbone interact. energy: -0.219 local terms energy: -230.067179 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -65.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -701.621636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.621636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.621636 (E_RNA) where: Base-Base interactions energy: -495.558 where: short stacking energy: -204.515 Base-Backbone interact. energy: -0.668 local terms energy: -205.395467 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -53.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -605.997331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.997331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.997331 (E_RNA) where: Base-Base interactions energy: -405.741 where: short stacking energy: -170.216 Base-Backbone interact. energy: -0.659 local terms energy: -199.597841 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -44.415 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: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -532.535865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.535865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.535865 (E_RNA) where: Base-Base interactions energy: -347.484 where: short stacking energy: -143.321 Base-Backbone interact. energy: 1.009 local terms energy: -186.061577 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -26.746 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: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -363.859986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.859986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.859986 (E_RNA) where: Base-Base interactions energy: -211.374 where: short stacking energy: -89.273 Base-Backbone interact. energy: 2.591 local terms energy: -155.076768 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -16.026 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: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -223.800092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.800092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.800092 (E_RNA) where: Base-Base interactions energy: -81.648 where: short stacking energy: -66.505 Base-Backbone interact. energy: 0.849 local terms energy: -143.001246 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -8.859 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: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -887.891653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.891653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.891653 (E_RNA) where: Base-Base interactions energy: -626.400 where: short stacking energy: -254.325 Base-Backbone interact. energy: 1.138 local terms energy: -262.630120 where: bonds (distance) C4'-P energy: -49.014 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -73.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -875.198284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.198284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.198284 (E_RNA) where: Base-Base interactions energy: -616.088 where: short stacking energy: -256.122 Base-Backbone interact. energy: -0.637 local terms energy: -258.473425 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -72.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -804.594005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.594005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.594005 (E_RNA) where: Base-Base interactions energy: -554.908 where: short stacking energy: -241.301 Base-Backbone interact. energy: -1.102 local terms energy: -248.583977 where: bonds (distance) C4'-P energy: -50.741 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -71.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -756.555682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.555682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.555682 (E_RNA) where: Base-Base interactions energy: -516.564 where: short stacking energy: -225.176 Base-Backbone interact. energy: -1.402 local terms energy: -238.590000 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -70.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -749.049146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.049146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.049146 (E_RNA) where: Base-Base interactions energy: -513.273 where: short stacking energy: -222.347 Base-Backbone interact. energy: -0.093 local terms energy: -235.683141 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -51.486 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -66.715 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: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -705.589004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.589004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.589004 (E_RNA) where: Base-Base interactions energy: -482.538 where: short stacking energy: -199.258 Base-Backbone interact. energy: -0.646 local terms energy: -222.404862 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -50.157 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: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -624.631128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.631128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.631128 (E_RNA) where: Base-Base interactions energy: -421.203 where: short stacking energy: -182.270 Base-Backbone interact. energy: 1.009 local terms energy: -204.437333 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -47.210 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: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -534.047614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.047614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.047614 (E_RNA) where: Base-Base interactions energy: -351.188 where: short stacking energy: -150.159 Base-Backbone interact. energy: -2.006 local terms energy: -180.853709 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -36.291 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: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -308.636126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.636126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.636126 (E_RNA) where: Base-Base interactions energy: -147.867 where: short stacking energy: -84.369 Base-Backbone interact. energy: 1.284 local terms energy: -162.052722 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -8.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -225.394861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.394861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.394861 (E_RNA) where: Base-Base interactions energy: -90.762 where: short stacking energy: -72.355 Base-Backbone interact. energy: -1.745 local terms energy: -132.887918 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -18.797 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: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -876.521113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.521113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.521113 (E_RNA) where: Base-Base interactions energy: -618.799 where: short stacking energy: -260.436 Base-Backbone interact. energy: -0.177 local terms energy: -257.545286 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -55.131 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -73.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -829.920931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.920931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.920931 (E_RNA) where: Base-Base interactions energy: -584.930 where: short stacking energy: -252.433 Base-Backbone interact. energy: -0.314 local terms energy: -244.676857 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -77.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -868.961473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.961473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.961473 (E_RNA) where: Base-Base interactions energy: -616.350 where: short stacking energy: -250.167 Base-Backbone interact. energy: -1.433 local terms energy: -251.177909 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -74.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -767.733584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.733584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.733584 (E_RNA) where: Base-Base interactions energy: -541.099 where: short stacking energy: -228.866 Base-Backbone interact. energy: 3.478 local terms energy: -230.112208 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -66.992 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: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -752.010074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.010074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.010074 (E_RNA) where: Base-Base interactions energy: -521.809 where: short stacking energy: -232.242 Base-Backbone interact. energy: -1.351 local terms energy: -228.850567 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -62.532 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: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -723.464658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.464658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.464658 (E_RNA) where: Base-Base interactions energy: -494.343 where: short stacking energy: -204.072 Base-Backbone interact. energy: -0.361 local terms energy: -228.761465 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -62.836 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: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -628.794017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.794017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.794017 (E_RNA) where: Base-Base interactions energy: -427.612 where: short stacking energy: -184.802 Base-Backbone interact. energy: -1.208 local terms energy: -199.973854 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -529.363892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.363892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.363892 (E_RNA) where: Base-Base interactions energy: -354.628 where: short stacking energy: -159.552 Base-Backbone interact. energy: 1.733 local terms energy: -176.468905 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -41.123 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: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -305.142264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.142264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.142264 (E_RNA) where: Base-Base interactions energy: -164.043 where: short stacking energy: -78.765 Base-Backbone interact. energy: 2.022 local terms energy: -143.121951 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -3.845 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: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -224.118540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.118540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.118540 (E_RNA) where: Base-Base interactions energy: -93.971 where: short stacking energy: -85.265 Base-Backbone interact. energy: -0.635 local terms energy: -129.512749 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -9.140 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: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -867.244228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.244228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.244228 (E_RNA) where: Base-Base interactions energy: -619.745 where: short stacking energy: -249.786 Base-Backbone interact. energy: -1.187 local terms energy: -246.312066 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -75.319 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: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -832.922971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.922971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.922971 (E_RNA) where: Base-Base interactions energy: -576.126 where: short stacking energy: -247.330 Base-Backbone interact. energy: -0.954 local terms energy: -255.843191 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -77.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -864.125550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.125550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.125550 (E_RNA) where: Base-Base interactions energy: -622.975 where: short stacking energy: -249.822 Base-Backbone interact. energy: -1.279 local terms energy: -239.871597 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -73.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -775.227008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.227008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.227008 (E_RNA) where: Base-Base interactions energy: -533.144 where: short stacking energy: -220.443 Base-Backbone interact. energy: -1.535 local terms energy: -240.547820 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -64.181 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: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -733.968132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.968132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.968132 (E_RNA) where: Base-Base interactions energy: -514.695 where: short stacking energy: -216.870 Base-Backbone interact. energy: 1.284 local terms energy: -220.557609 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -57.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -690.993539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.993539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.993539 (E_RNA) where: Base-Base interactions energy: -471.404 where: short stacking energy: -206.563 Base-Backbone interact. energy: -0.473 local terms energy: -219.116986 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -62.022 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: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -611.322721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.322721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.322721 (E_RNA) where: Base-Base interactions energy: -419.780 where: short stacking energy: -159.164 Base-Backbone interact. energy: -1.037 local terms energy: -190.505499 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -28.709 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: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -570.244562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.244562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.244562 (E_RNA) where: Base-Base interactions energy: -362.577 where: short stacking energy: -184.166 Base-Backbone interact. energy: -0.294 local terms energy: -207.373582 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -45.762 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: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -335.361321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.361321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.361321 (E_RNA) where: Base-Base interactions energy: -191.129 where: short stacking energy: -102.025 Base-Backbone interact. energy: -1.248 local terms energy: -142.984277 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -13.595 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: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -215.196247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.196247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.196247 (E_RNA) where: Base-Base interactions energy: -81.359 where: short stacking energy: -75.331 Base-Backbone interact. energy: 0.414 local terms energy: -134.250298 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -5.311 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: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -874.187858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.187858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.187858 (E_RNA) where: Base-Base interactions energy: -605.563 where: short stacking energy: -257.249 Base-Backbone interact. energy: -0.720 local terms energy: -267.905667 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -38.412 tors. eta vs tors. theta energy: -75.780 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: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -896.204597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.204597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.204597 (E_RNA) where: Base-Base interactions energy: -634.585 where: short stacking energy: -265.686 Base-Backbone interact. energy: -0.563 local terms energy: -261.057152 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -57.021 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -75.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -823.875853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.875853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.875853 (E_RNA) where: Base-Base interactions energy: -592.782 where: short stacking energy: -236.966 Base-Backbone interact. energy: -0.257 local terms energy: -230.837526 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -69.764 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: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -754.147229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.147229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.147229 (E_RNA) where: Base-Base interactions energy: -518.833 where: short stacking energy: -221.774 Base-Backbone interact. energy: -1.156 local terms energy: -234.157897 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -63.228 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: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -741.586112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.586112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.586112 (E_RNA) where: Base-Base interactions energy: -517.193 where: short stacking energy: -226.882 Base-Backbone interact. energy: -0.754 local terms energy: -223.638679 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -61.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -677.014882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.014882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.014882 (E_RNA) where: Base-Base interactions energy: -458.827 where: short stacking energy: -202.131 Base-Backbone interact. energy: -0.705 local terms energy: -217.482994 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -57.353 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: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -602.015861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.015861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.015861 (E_RNA) where: Base-Base interactions energy: -411.931 where: short stacking energy: -185.155 Base-Backbone interact. energy: -1.423 local terms energy: -188.661997 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -41.509 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: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -560.185813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.185813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.185813 (E_RNA) where: Base-Base interactions energy: -368.516 where: short stacking energy: -169.520 Base-Backbone interact. energy: 0.587 local terms energy: -192.257123 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -46.952 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: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -327.232488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.232488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.232488 (E_RNA) where: Base-Base interactions energy: -180.320 where: short stacking energy: -99.128 Base-Backbone interact. energy: 0.477 local terms energy: -147.388900 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -10.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -192.480325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.480325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.480325 (E_RNA) where: Base-Base interactions energy: -72.184 where: short stacking energy: -62.899 Base-Backbone interact. energy: -0.534 local terms energy: -119.762414 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -14.500 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: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -866.040438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.040438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.040438 (E_RNA) where: Base-Base interactions energy: -616.445 where: short stacking energy: -252.975 Base-Backbone interact. energy: -0.212 local terms energy: -249.383600 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -57.032 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -74.777 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: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -858.894936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.894936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.894936 (E_RNA) where: Base-Base interactions energy: -618.059 where: short stacking energy: -250.118 Base-Backbone interact. energy: -0.573 local terms energy: -240.262627 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -74.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -814.970490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.970490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.970490 (E_RNA) where: Base-Base interactions energy: -560.051 where: short stacking energy: -244.469 Base-Backbone interact. energy: -0.610 local terms energy: -254.309419 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -57.988 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -76.186 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: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -758.048881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.048881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.048881 (E_RNA) where: Base-Base interactions energy: -524.518 where: short stacking energy: -221.588 Base-Backbone interact. energy: 1.171 local terms energy: -234.701614 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -58.942 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: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -709.630951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.630951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.630951 (E_RNA) where: Base-Base interactions energy: -482.257 where: short stacking energy: -211.418 Base-Backbone interact. energy: -0.147 local terms energy: -227.227289 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -59.595 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: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -716.587666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.587666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.587666 (E_RNA) where: Base-Base interactions energy: -507.488 where: short stacking energy: -209.565 Base-Backbone interact. energy: 0.368 local terms energy: -209.467694 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -52.239 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: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -593.093548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.093548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.093548 (E_RNA) where: Base-Base interactions energy: -393.089 where: short stacking energy: -169.390 Base-Backbone interact. energy: 0.314 local terms energy: -200.318783 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -49.135 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -46.472 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: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -550.182254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.182254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.182254 (E_RNA) where: Base-Base interactions energy: -364.153 where: short stacking energy: -169.199 Base-Backbone interact. energy: -1.939 local terms energy: -184.090572 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -37.506 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: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -305.898815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.898815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.898815 (E_RNA) where: Base-Base interactions energy: -165.607 where: short stacking energy: -97.827 Base-Backbone interact. energy: -1.302 local terms energy: -138.990041 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -14.513 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: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -217.416732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.416732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.416732 (E_RNA) where: Base-Base interactions energy: -109.857 where: short stacking energy: -72.773 Base-Backbone interact. energy: -1.109 local terms energy: -106.451008 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: 12.499 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: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -881.849340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.849340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.849340 (E_RNA) where: Base-Base interactions energy: -612.238 where: short stacking energy: -243.796 Base-Backbone interact. energy: -1.489 local terms energy: -268.122735 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -50.142 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -38.556 tors. eta vs tors. theta energy: -73.287 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: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -879.401689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.401689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.401689 (E_RNA) where: Base-Base interactions energy: -630.964 where: short stacking energy: -265.586 Base-Backbone interact. energy: -0.042 local terms energy: -248.396360 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -54.560 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -73.457 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: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -805.309756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.309756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.309756 (E_RNA) where: Base-Base interactions energy: -570.569 where: short stacking energy: -221.864 Base-Backbone interact. energy: -0.082 local terms energy: -234.658283 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -74.837 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: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -737.424410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.424410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.424410 (E_RNA) where: Base-Base interactions energy: -520.523 where: short stacking energy: -222.208 Base-Backbone interact. energy: -0.089 local terms energy: -216.813169 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -53.270 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -59.469 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: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -736.814616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.814616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.814616 (E_RNA) where: Base-Base interactions energy: -517.199 where: short stacking energy: -226.687 Base-Backbone interact. energy: -0.319 local terms energy: -219.296446 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -64.308 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: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -729.526505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.526505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.526505 (E_RNA) where: Base-Base interactions energy: -512.163 where: short stacking energy: -216.424 Base-Backbone interact. energy: -0.103 local terms energy: -217.260716 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -61.257 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: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -575.304902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.304902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.304902 (E_RNA) where: Base-Base interactions energy: -385.879 where: short stacking energy: -181.058 Base-Backbone interact. energy: -0.478 local terms energy: -188.948462 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -48.803 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: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -591.633338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.633338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.633338 (E_RNA) where: Base-Base interactions energy: -405.704 where: short stacking energy: -147.922 Base-Backbone interact. energy: 0.132 local terms energy: -186.061476 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -31.514 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -345.333791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.333791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.333791 (E_RNA) where: Base-Base interactions energy: -189.129 where: short stacking energy: -97.037 Base-Backbone interact. energy: 0.078 local terms energy: -156.282538 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -9.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -203.737790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.737790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.737790 (E_RNA) where: Base-Base interactions energy: -69.305 where: short stacking energy: -68.238 Base-Backbone interact. energy: -0.135 local terms energy: -134.298599 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -2.374 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: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -896.997081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.997081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.997081 (E_RNA) where: Base-Base interactions energy: -638.581 where: short stacking energy: -258.378 Base-Backbone interact. energy: -0.614 local terms energy: -257.801557 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -53.504 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -78.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -859.358545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.358545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.358545 (E_RNA) where: Base-Base interactions energy: -603.103 where: short stacking energy: -247.888 Base-Backbone interact. energy: -1.102 local terms energy: -255.153926 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -41.199 tors. eta vs tors. theta energy: -71.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -785.322531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.322531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.322531 (E_RNA) where: Base-Base interactions energy: -543.021 where: short stacking energy: -234.991 Base-Backbone interact. energy: -0.534 local terms energy: -241.767688 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -66.759 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: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -786.107779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.107779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.107779 (E_RNA) where: Base-Base interactions energy: -551.850 where: short stacking energy: -215.992 Base-Backbone interact. energy: -0.488 local terms energy: -233.769535 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -70.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -738.798967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.798967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.798967 (E_RNA) where: Base-Base interactions energy: -525.231 where: short stacking energy: -225.314 Base-Backbone interact. energy: -0.162 local terms energy: -213.404980 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -64.149 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: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -698.362510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.362510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.362510 (E_RNA) where: Base-Base interactions energy: -478.567 where: short stacking energy: -191.191 Base-Backbone interact. energy: -0.558 local terms energy: -219.237156 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -579.446512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.446512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.446512 (E_RNA) where: Base-Base interactions energy: -377.466 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.904 local terms energy: -201.076497 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -44.960 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: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -585.132205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.132205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.132205 (E_RNA) where: Base-Base interactions energy: -384.164 where: short stacking energy: -174.764 Base-Backbone interact. energy: -0.306 local terms energy: -200.661508 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -42.336 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: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -315.307383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.307383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.307383 (E_RNA) where: Base-Base interactions energy: -167.657 where: short stacking energy: -90.187 Base-Backbone interact. energy: -0.579 local terms energy: -147.071055 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -12.652 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: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -287.614887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.614887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.614887 (E_RNA) where: Base-Base interactions energy: -134.153 where: short stacking energy: -68.930 Base-Backbone interact. energy: -1.682 local terms energy: -151.780066 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -871.669710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.669710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.669710 (E_RNA) where: Base-Base interactions energy: -611.117 where: short stacking energy: -248.483 Base-Backbone interact. energy: -0.506 local terms energy: -260.046732 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -58.056 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -77.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -871.106272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.106272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.106272 (E_RNA) where: Base-Base interactions energy: -615.440 where: short stacking energy: -246.496 Base-Backbone interact. energy: -0.337 local terms energy: -255.329766 where: bonds (distance) C4'-P energy: -47.777 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -49.248 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -75.973 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: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -779.761306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.761306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.761306 (E_RNA) where: Base-Base interactions energy: -534.210 where: short stacking energy: -240.512 Base-Backbone interact. energy: -1.406 local terms energy: -244.145784 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -66.728 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: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -794.661510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.661510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.661510 (E_RNA) where: Base-Base interactions energy: -555.781 where: short stacking energy: -229.402 Base-Backbone interact. energy: 0.234 local terms energy: -239.114794 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -69.721 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: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -732.158801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.158801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.158801 (E_RNA) where: Base-Base interactions energy: -510.465 where: short stacking energy: -210.163 Base-Backbone interact. energy: 0.375 local terms energy: -222.068629 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -64.073 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: 331 Temperature: 1.150000 Total energy: -700.271062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.271062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.271062 (E_RNA) where: Base-Base interactions energy: -482.268 where: short stacking energy: -187.464 Base-Backbone interact. energy: -1.521 local terms energy: -216.481495 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -46.589 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: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -571.589168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.589168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.589168 (E_RNA) where: Base-Base interactions energy: -381.774 where: short stacking energy: -176.890 Base-Backbone interact. energy: -2.140 local terms energy: -187.675047 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -25.072 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: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -574.182451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.182451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.182451 (E_RNA) where: Base-Base interactions energy: -384.870 where: short stacking energy: -173.432 Base-Backbone interact. energy: -1.906 local terms energy: -187.406571 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -47.627 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: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -400.506674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.506674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.506674 (E_RNA) where: Base-Base interactions energy: -241.698 where: short stacking energy: -123.360 Base-Backbone interact. energy: -0.032 local terms energy: -158.776946 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -19.826 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: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -278.049683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.049683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.049683 (E_RNA) where: Base-Base interactions energy: -146.899 where: short stacking energy: -93.592 Base-Backbone interact. energy: 0.978 local terms energy: -132.128220 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -8.326 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: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -890.086515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.086515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.086515 (E_RNA) where: Base-Base interactions energy: -642.027 where: short stacking energy: -260.598 Base-Backbone interact. energy: -0.639 local terms energy: -247.420863 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -77.088 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: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -861.481605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.481605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.481605 (E_RNA) where: Base-Base interactions energy: -600.166 where: short stacking energy: -228.613 Base-Backbone interact. energy: 1.229 local terms energy: -262.544570 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -41.173 tors. eta vs tors. theta energy: -72.000 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: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -815.669434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.669434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.669434 (E_RNA) where: Base-Base interactions energy: -592.458 where: short stacking energy: -240.082 Base-Backbone interact. energy: -1.353 local terms energy: -221.858763 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -71.116 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: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -769.945398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.945398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.945398 (E_RNA) where: Base-Base interactions energy: -544.799 where: short stacking energy: -241.750 Base-Backbone interact. energy: -0.927 local terms energy: -224.218722 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -37.410 tors. eta vs tors. theta energy: -62.251 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: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -688.198657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.198657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.198657 (E_RNA) where: Base-Base interactions energy: -471.873 where: short stacking energy: -193.902 Base-Backbone interact. energy: -1.618 local terms energy: -214.707886 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -50.574 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: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -720.669693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.669693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.669693 (E_RNA) where: Base-Base interactions energy: -487.369 where: short stacking energy: -201.114 Base-Backbone interact. energy: -0.434 local terms energy: -232.867098 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -58.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -582.024738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.024738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.024738 (E_RNA) where: Base-Base interactions energy: -377.852 where: short stacking energy: -176.093 Base-Backbone interact. energy: -0.615 local terms energy: -203.558150 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -52.827 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: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -530.078864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.078864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.078864 (E_RNA) where: Base-Base interactions energy: -353.238 where: short stacking energy: -145.538 Base-Backbone interact. energy: -0.377 local terms energy: -176.463924 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -31.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -434.987312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.987312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.987312 (E_RNA) where: Base-Base interactions energy: -284.981 where: short stacking energy: -137.506 Base-Backbone interact. energy: 3.328 local terms energy: -153.334029 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -24.969 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: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -288.387726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.387726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.387726 (E_RNA) where: Base-Base interactions energy: -134.701 where: short stacking energy: -70.179 Base-Backbone interact. energy: -0.334 local terms energy: -153.353639 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -9.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -888.167337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.167337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.167337 (E_RNA) where: Base-Base interactions energy: -628.138 where: short stacking energy: -243.638 Base-Backbone interact. energy: -2.019 local terms energy: -258.010234 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -51.398 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -73.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -869.413570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.413570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.413570 (E_RNA) where: Base-Base interactions energy: -611.529 where: short stacking energy: -256.056 Base-Backbone interact. energy: -1.036 local terms energy: -256.848172 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -56.652 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -77.595 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: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -819.072877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.072877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.072877 (E_RNA) where: Base-Base interactions energy: -584.265 where: short stacking energy: -246.058 Base-Backbone interact. energy: -1.494 local terms energy: -233.314588 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -74.345 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: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -771.095898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.095898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.095898 (E_RNA) where: Base-Base interactions energy: -524.809 where: short stacking energy: -236.587 Base-Backbone interact. energy: -1.637 local terms energy: -244.650175 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -50.890 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -63.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -703.109358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.109358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.109358 (E_RNA) where: Base-Base interactions energy: -467.822 where: short stacking energy: -209.823 Base-Backbone interact. energy: -0.224 local terms energy: -235.063286 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -50.899 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -58.743 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: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -715.569557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.569557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.569557 (E_RNA) where: Base-Base interactions energy: -500.134 where: short stacking energy: -221.361 Base-Backbone interact. energy: 0.907 local terms energy: -216.343218 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -59.013 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: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -565.931974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.931974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.931974 (E_RNA) where: Base-Base interactions energy: -390.417 where: short stacking energy: -190.000 Base-Backbone interact. energy: 1.210 local terms energy: -176.724558 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -463.958985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.958985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.958985 (E_RNA) where: Base-Base interactions energy: -291.185 where: short stacking energy: -136.652 Base-Backbone interact. energy: 2.775 local terms energy: -175.549598 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -23.401 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: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -494.500905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.500905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.500905 (E_RNA) where: Base-Base interactions energy: -339.668 where: short stacking energy: -137.959 Base-Backbone interact. energy: -2.349 local terms energy: -152.484634 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -22.028 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: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -245.718071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.718071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.718071 (E_RNA) where: Base-Base interactions energy: -108.598 where: short stacking energy: -60.759 Base-Backbone interact. energy: -1.767 local terms energy: -135.353602 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: 10.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -896.760268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.760268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.760268 (E_RNA) where: Base-Base interactions energy: -639.598 where: short stacking energy: -261.390 Base-Backbone interact. energy: -2.351 local terms energy: -254.811170 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -56.934 flat angles P-C4'-P energy: -40.612 tors. eta vs tors. theta energy: -77.430 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: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -853.625101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.625101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.625101 (E_RNA) where: Base-Base interactions energy: -607.984 where: short stacking energy: -255.726 Base-Backbone interact. energy: 0.160 local terms energy: -245.801215 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -40.738 tors. eta vs tors. theta energy: -73.813 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: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -836.867691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.867691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.867691 (E_RNA) where: Base-Base interactions energy: -594.251 where: short stacking energy: -250.833 Base-Backbone interact. energy: -0.002 local terms energy: -242.615101 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -51.834 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -74.717 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: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -779.816724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.816724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.816724 (E_RNA) where: Base-Base interactions energy: -548.893 where: short stacking energy: -249.953 Base-Backbone interact. energy: -0.350 local terms energy: -230.573977 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -67.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -745.636135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.636135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.636135 (E_RNA) where: Base-Base interactions energy: -506.571 where: short stacking energy: -213.943 Base-Backbone interact. energy: 1.153 local terms energy: -240.217784 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -66.937 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: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -698.194678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.194678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.194678 (E_RNA) where: Base-Base interactions energy: -488.085 where: short stacking energy: -197.288 Base-Backbone interact. energy: -0.689 local terms energy: -209.420890 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -48.552 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: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -593.846520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.846520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.846520 (E_RNA) where: Base-Base interactions energy: -382.266 where: short stacking energy: -184.192 Base-Backbone interact. energy: -0.817 local terms energy: -210.763463 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -28.207 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: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -357.928975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.928975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.928975 (E_RNA) where: Base-Base interactions energy: -213.621 where: short stacking energy: -116.374 Base-Backbone interact. energy: -1.003 local terms energy: -143.305496 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -9.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -509.444361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.444361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.444361 (E_RNA) where: Base-Base interactions energy: -343.679 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.135 local terms energy: -165.630470 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -31.062 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: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -212.038429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.038429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.038429 (E_RNA) where: Base-Base interactions energy: -92.090 where: short stacking energy: -72.120 Base-Backbone interact. energy: -1.053 local terms energy: -118.895525 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -1.708 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: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -880.001809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.001809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.001809 (E_RNA) where: Base-Base interactions energy: -629.613 where: short stacking energy: -253.434 Base-Backbone interact. energy: -2.217 local terms energy: -248.172024 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -57.101 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -76.757 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: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -854.701375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.701375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.701375 (E_RNA) where: Base-Base interactions energy: -602.312 where: short stacking energy: -238.661 Base-Backbone interact. energy: -1.032 local terms energy: -251.356625 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -78.599 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: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -838.272248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.272248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.272248 (E_RNA) where: Base-Base interactions energy: -588.127 where: short stacking energy: -245.669 Base-Backbone interact. energy: -1.243 local terms energy: -248.902369 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -53.947 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -70.764 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: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -758.156278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.156278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.156278 (E_RNA) where: Base-Base interactions energy: -529.393 where: short stacking energy: -233.091 Base-Backbone interact. energy: -0.151 local terms energy: -228.612562 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -58.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -753.764698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.764698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.764698 (E_RNA) where: Base-Base interactions energy: -518.887 where: short stacking energy: -235.682 Base-Backbone interact. energy: -0.256 local terms energy: -234.621758 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -48.504 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -69.097 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: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -609.642193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.642193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.642193 (E_RNA) where: Base-Base interactions energy: -392.547 where: short stacking energy: -180.094 Base-Backbone interact. energy: -0.650 local terms energy: -216.445224 where: bonds (distance) C4'-P energy: -54.421 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -664.561039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.561039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.561039 (E_RNA) where: Base-Base interactions energy: -472.981 where: short stacking energy: -184.344 Base-Backbone interact. energy: -0.637 local terms energy: -190.943815 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -48.136 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: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -529.330170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.330170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.330170 (E_RNA) where: Base-Base interactions energy: -346.362 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.179 local terms energy: -182.788730 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -32.567 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: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -353.672726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.672726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.672726 (E_RNA) where: Base-Base interactions energy: -196.098 where: short stacking energy: -102.790 Base-Backbone interact. energy: 0.474 local terms energy: -158.048733 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -13.936 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: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -209.149800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.149800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.149800 (E_RNA) where: Base-Base interactions energy: -82.043 where: short stacking energy: -73.126 Base-Backbone interact. energy: -0.569 local terms energy: -126.537770 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -18.536 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: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -887.219516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.219516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.219516 (E_RNA) where: Base-Base interactions energy: -643.063 where: short stacking energy: -262.798 Base-Backbone interact. energy: -0.594 local terms energy: -243.562099 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -53.240 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -71.449 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: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -837.126133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.126133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.126133 (E_RNA) where: Base-Base interactions energy: -576.375 where: short stacking energy: -232.152 Base-Backbone interact. energy: -0.886 local terms energy: -259.865845 where: bonds (distance) C4'-P energy: -50.560 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -53.565 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -78.221 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: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -787.432092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.432092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.432092 (E_RNA) where: Base-Base interactions energy: -547.350 where: short stacking energy: -240.370 Base-Backbone interact. energy: -0.974 local terms energy: -239.107408 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -69.024 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: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -822.498529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.498529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.498529 (E_RNA) where: Base-Base interactions energy: -576.394 where: short stacking energy: -230.613 Base-Backbone interact. energy: -0.060 local terms energy: -246.044170 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -70.463 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: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -727.509315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.509315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.509315 (E_RNA) where: Base-Base interactions energy: -495.319 where: short stacking energy: -231.512 Base-Backbone interact. energy: -0.651 local terms energy: -231.539101 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -43.596 tors. eta vs tors. theta energy: -62.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -557.317852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.317852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.317852 (E_RNA) where: Base-Base interactions energy: -368.269 where: short stacking energy: -166.446 Base-Backbone interact. energy: -1.149 local terms energy: -187.899686 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -29.515 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: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -652.243314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.243314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.243314 (E_RNA) where: Base-Base interactions energy: -477.042 where: short stacking energy: -195.994 Base-Backbone interact. energy: -0.466 local terms energy: -174.735265 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -20.132 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: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -533.896292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.896292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.896292 (E_RNA) where: Base-Base interactions energy: -354.306 where: short stacking energy: -169.881 Base-Backbone interact. energy: 0.118 local terms energy: -179.707812 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -350.979247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.979247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.979247 (E_RNA) where: Base-Base interactions energy: -200.007 where: short stacking energy: -103.980 Base-Backbone interact. energy: -1.459 local terms energy: -149.513244 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -211.160967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.160967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.160967 (E_RNA) where: Base-Base interactions energy: -82.266 where: short stacking energy: -55.287 Base-Backbone interact. energy: 3.854 local terms energy: -132.749359 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: 3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -886.190046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.190046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.190046 (E_RNA) where: Base-Base interactions energy: -634.885 where: short stacking energy: -265.148 Base-Backbone interact. energy: -1.908 local terms energy: -249.396411 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -55.130 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -72.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -840.178650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.178650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.178650 (E_RNA) where: Base-Base interactions energy: -588.318 where: short stacking energy: -250.186 Base-Backbone interact. energy: -0.856 local terms energy: -251.005038 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -77.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -786.223753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.223753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.223753 (E_RNA) where: Base-Base interactions energy: -545.364 where: short stacking energy: -251.205 Base-Backbone interact. energy: -0.287 local terms energy: -240.572716 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -74.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -816.530683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.530683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.530683 (E_RNA) where: Base-Base interactions energy: -588.993 where: short stacking energy: -234.677 Base-Backbone interact. energy: -1.016 local terms energy: -226.521374 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -70.063 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: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -723.607704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.607704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.607704 (E_RNA) where: Base-Base interactions energy: -482.898 where: short stacking energy: -219.486 Base-Backbone interact. energy: -1.192 local terms energy: -239.518114 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -51.922 flat angles P-C4'-P energy: -36.819 tors. eta vs tors. theta energy: -70.436 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: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -664.874454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.874454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.874454 (E_RNA) where: Base-Base interactions energy: -466.670 where: short stacking energy: -194.805 Base-Backbone interact. energy: 0.226 local terms energy: -198.430882 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -52.078 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -41.039 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: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -578.462282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.462282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.462282 (E_RNA) where: Base-Base interactions energy: -380.990 where: short stacking energy: -165.706 Base-Backbone interact. energy: -2.010 local terms energy: -195.462371 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -540.963315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.963315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.963315 (E_RNA) where: Base-Base interactions energy: -365.493 where: short stacking energy: -162.564 Base-Backbone interact. energy: -1.262 local terms energy: -174.208572 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -31.280 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: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -348.548444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.548444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.548444 (E_RNA) where: Base-Base interactions energy: -196.831 where: short stacking energy: -102.906 Base-Backbone interact. energy: -2.031 local terms energy: -149.687170 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -12.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -215.413503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.413503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.413503 (E_RNA) where: Base-Base interactions energy: -86.516 where: short stacking energy: -56.433 Base-Backbone interact. energy: -1.007 local terms energy: -127.889934 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: 14.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -871.831940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.831940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.831940 (E_RNA) where: Base-Base interactions energy: -622.039 where: short stacking energy: -246.062 Base-Backbone interact. energy: -0.702 local terms energy: -249.090854 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -53.024 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -73.983 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: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -848.473117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.473117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.473117 (E_RNA) where: Base-Base interactions energy: -590.576 where: short stacking energy: -248.985 Base-Backbone interact. energy: -0.026 local terms energy: -257.871415 where: bonds (distance) C4'-P energy: -47.462 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -73.692 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: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -828.013912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.013912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.013912 (E_RNA) where: Base-Base interactions energy: -569.647 where: short stacking energy: -236.487 Base-Backbone interact. energy: 3.048 local terms energy: -261.414313 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -55.516 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -72.007 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: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -781.802894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.802894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.802894 (E_RNA) where: Base-Base interactions energy: -547.174 where: short stacking energy: -248.304 Base-Backbone interact. energy: 0.827 local terms energy: -235.455575 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -65.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -732.438530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.438530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.438530 (E_RNA) where: Base-Base interactions energy: -508.200 where: short stacking energy: -225.264 Base-Backbone interact. energy: -0.102 local terms energy: -224.136154 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -67.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -710.139911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.139911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.139911 (E_RNA) where: Base-Base interactions energy: -511.703 where: short stacking energy: -204.374 Base-Backbone interact. energy: -0.876 local terms energy: -197.560890 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -45.045 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: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -561.558848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.558848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.558848 (E_RNA) where: Base-Base interactions energy: -375.260 where: short stacking energy: -167.283 Base-Backbone interact. energy: -1.101 local terms energy: -185.197712 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -14.398 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: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -510.027263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.027263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.027263 (E_RNA) where: Base-Base interactions energy: -328.989 where: short stacking energy: -149.702 Base-Backbone interact. energy: -0.561 local terms energy: -180.476592 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -33.902 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: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -315.898075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.898075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.898075 (E_RNA) where: Base-Base interactions energy: -171.985 where: short stacking energy: -93.199 Base-Backbone interact. energy: -0.386 local terms energy: -143.527028 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -5.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -200.857216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.857216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.857216 (E_RNA) where: Base-Base interactions energy: -72.006 where: short stacking energy: -63.481 Base-Backbone interact. energy: -0.236 local terms energy: -128.615021 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: 0.275 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: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -871.555669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.555669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.555669 (E_RNA) where: Base-Base interactions energy: -621.498 where: short stacking energy: -255.142 Base-Backbone interact. energy: -0.608 local terms energy: -249.449049 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -73.856 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: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -843.600551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.600551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.600551 (E_RNA) where: Base-Base interactions energy: -592.334 where: short stacking energy: -253.358 Base-Backbone interact. energy: -0.530 local terms energy: -250.736918 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -78.412 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: 339 Temperature: 1.000000 Total energy: -828.064011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.064011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.064011 (E_RNA) where: Base-Base interactions energy: -591.724 where: short stacking energy: -244.116 Base-Backbone interact. energy: -0.723 local terms energy: -235.616625 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -69.277 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: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -772.554989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.554989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.554989 (E_RNA) where: Base-Base interactions energy: -537.332 where: short stacking energy: -245.076 Base-Backbone interact. energy: -0.071 local terms energy: -235.151292 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -47.636 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -69.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -706.466205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.466205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.466205 (E_RNA) where: Base-Base interactions energy: -483.975 where: short stacking energy: -198.460 Base-Backbone interact. energy: 0.912 local terms energy: -223.403064 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -56.393 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: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -714.586264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.586264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.586264 (E_RNA) where: Base-Base interactions energy: -503.437 where: short stacking energy: -198.917 Base-Backbone interact. energy: -1.300 local terms energy: -209.848835 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -568.862143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.862143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.862143 (E_RNA) where: Base-Base interactions energy: -374.636 where: short stacking energy: -166.151 Base-Backbone interact. energy: -1.131 local terms energy: -193.095460 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -42.397 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: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -512.850910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.850910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.850910 (E_RNA) where: Base-Base interactions energy: -328.226 where: short stacking energy: -134.206 Base-Backbone interact. energy: 1.038 local terms energy: -185.662456 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -27.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -346.415805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.415805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.415805 (E_RNA) where: Base-Base interactions energy: -200.650 where: short stacking energy: -92.832 Base-Backbone interact. energy: 0.630 local terms energy: -146.395678 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -3.865 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: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -250.912827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.912827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.912827 (E_RNA) where: Base-Base interactions energy: -114.080 where: short stacking energy: -81.755 Base-Backbone interact. energy: -0.619 local terms energy: -136.213982 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -5.498 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: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -862.914450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.914450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.914450 (E_RNA) where: Base-Base interactions energy: -606.926 where: short stacking energy: -249.482 Base-Backbone interact. energy: -0.536 local terms energy: -255.451889 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -79.834 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: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -869.209784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.209784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.209784 (E_RNA) where: Base-Base interactions energy: -617.494 where: short stacking energy: -247.764 Base-Backbone interact. energy: -0.821 local terms energy: -250.894686 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -74.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -834.699181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.699181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.699181 (E_RNA) where: Base-Base interactions energy: -596.195 where: short stacking energy: -244.391 Base-Backbone interact. energy: -0.760 local terms energy: -237.744801 where: bonds (distance) C4'-P energy: -51.629 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -65.870 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: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -784.575793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.575793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.575793 (E_RNA) where: Base-Base interactions energy: -551.775 where: short stacking energy: -237.979 Base-Backbone interact. energy: -0.474 local terms energy: -232.326986 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -65.072 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: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -723.480702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.480702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.480702 (E_RNA) where: Base-Base interactions energy: -510.712 where: short stacking energy: -211.097 Base-Backbone interact. energy: -0.654 local terms energy: -212.115023 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -57.636 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: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -685.059102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.059102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.059102 (E_RNA) where: Base-Base interactions energy: -476.313 where: short stacking energy: -224.934 Base-Backbone interact. energy: -0.680 local terms energy: -208.066598 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -59.330 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: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -547.616225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.616225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.616225 (E_RNA) where: Base-Base interactions energy: -348.427 where: short stacking energy: -158.241 Base-Backbone interact. energy: -0.426 local terms energy: -198.762414 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -515.131926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.131926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.131926 (E_RNA) where: Base-Base interactions energy: -334.604 where: short stacking energy: -161.804 Base-Backbone interact. energy: 0.319 local terms energy: -180.847126 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -35.638 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: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -270.560102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.560102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.560102 (E_RNA) where: Base-Base interactions energy: -132.752 where: short stacking energy: -69.264 Base-Backbone interact. energy: 3.376 local terms energy: -141.184034 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: 3.383 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: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -308.204855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.204855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.204855 (E_RNA) where: Base-Base interactions energy: -169.813 where: short stacking energy: -82.190 Base-Backbone interact. energy: -0.133 local terms energy: -138.258963 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -0.706 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: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -848.400810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.400810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.400810 (E_RNA) where: Base-Base interactions energy: -596.162 where: short stacking energy: -248.556 Base-Backbone interact. energy: -0.057 local terms energy: -252.182019 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -52.743 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -78.060 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: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -849.359257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.359257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.359257 (E_RNA) where: Base-Base interactions energy: -606.032 where: short stacking energy: -241.291 Base-Backbone interact. energy: -0.208 local terms energy: -243.119438 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -68.188 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: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -850.559572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.559572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.559572 (E_RNA) where: Base-Base interactions energy: -618.257 where: short stacking energy: -244.220 Base-Backbone interact. energy: -0.530 local terms energy: -231.772138 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -75.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -764.049321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.049321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.049321 (E_RNA) where: Base-Base interactions energy: -525.435 where: short stacking energy: -238.799 Base-Backbone interact. energy: 0.207 local terms energy: -238.822005 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -66.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -744.843961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.843961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.843961 (E_RNA) where: Base-Base interactions energy: -520.398 where: short stacking energy: -208.035 Base-Backbone interact. energy: -0.059 local terms energy: -224.387007 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -52.368 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: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -702.745665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.745665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.745665 (E_RNA) where: Base-Base interactions energy: -465.175 where: short stacking energy: -205.825 Base-Backbone interact. energy: -1.084 local terms energy: -236.486166 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -70.857 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: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -546.781623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.781623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.781623 (E_RNA) where: Base-Base interactions energy: -356.391 where: short stacking energy: -158.488 Base-Backbone interact. energy: 0.257 local terms energy: -190.647700 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -42.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -526.641321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.641321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.641321 (E_RNA) where: Base-Base interactions energy: -348.225 where: short stacking energy: -154.375 Base-Backbone interact. energy: -1.775 local terms energy: -176.641022 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -38.275 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: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -283.276571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.276571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.276571 (E_RNA) where: Base-Base interactions energy: -126.796 where: short stacking energy: -75.339 Base-Backbone interact. energy: -0.730 local terms energy: -155.750369 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -12.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -382.965507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.965507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.965507 (E_RNA) where: Base-Base interactions energy: -225.274 where: short stacking energy: -108.169 Base-Backbone interact. energy: 0.487 local terms energy: -158.179108 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -18.274 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: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -849.220757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.220757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.220757 (E_RNA) where: Base-Base interactions energy: -589.479 where: short stacking energy: -257.002 Base-Backbone interact. energy: -0.635 local terms energy: -259.106345 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -79.137 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: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -867.626701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.626701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.626701 (E_RNA) where: Base-Base interactions energy: -624.962 where: short stacking energy: -255.217 Base-Backbone interact. energy: -0.510 local terms energy: -242.154499 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -67.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -860.445569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.445569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.445569 (E_RNA) where: Base-Base interactions energy: -610.474 where: short stacking energy: -247.980 Base-Backbone interact. energy: -1.002 local terms energy: -248.969239 where: bonds (distance) C4'-P energy: -48.822 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -75.755 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: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -765.018060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.018060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.018060 (E_RNA) where: Base-Base interactions energy: -534.800 where: short stacking energy: -226.164 Base-Backbone interact. energy: -0.742 local terms energy: -229.475859 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -65.447 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: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -725.968285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.968285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.968285 (E_RNA) where: Base-Base interactions energy: -517.462 where: short stacking energy: -217.771 Base-Backbone interact. energy: 0.451 local terms energy: -208.957178 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -697.763668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.763668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.763668 (E_RNA) where: Base-Base interactions energy: -467.940 where: short stacking energy: -207.611 Base-Backbone interact. energy: 0.643 local terms energy: -230.467018 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -61.144 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: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -502.430186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.430186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.430186 (E_RNA) where: Base-Base interactions energy: -305.777 where: short stacking energy: -135.936 Base-Backbone interact. energy: -1.971 local terms energy: -194.682996 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -30.289 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: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -543.689494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.689494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.689494 (E_RNA) where: Base-Base interactions energy: -371.314 where: short stacking energy: -158.985 Base-Backbone interact. energy: 0.101 local terms energy: -172.476012 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -349.751118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.751118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.751118 (E_RNA) where: Base-Base interactions energy: -193.040 where: short stacking energy: -102.087 Base-Backbone interact. energy: -0.592 local terms energy: -156.118910 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -12.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -285.865555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.865555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.865555 (E_RNA) where: Base-Base interactions energy: -152.787 where: short stacking energy: -75.188 Base-Backbone interact. energy: 0.571 local terms energy: -133.649044 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -7.866 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: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -857.593512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.593512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.593512 (E_RNA) where: Base-Base interactions energy: -588.661 where: short stacking energy: -244.975 Base-Backbone interact. energy: -1.183 local terms energy: -267.749776 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -58.916 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -73.151 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: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -878.811297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.811297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.811297 (E_RNA) where: Base-Base interactions energy: -620.324 where: short stacking energy: -246.791 Base-Backbone interact. energy: -0.769 local terms energy: -257.718910 where: bonds (distance) C4'-P energy: -47.482 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -54.626 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -67.510 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: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -838.584970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.584970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.584970 (E_RNA) where: Base-Base interactions energy: -599.605 where: short stacking energy: -245.661 Base-Backbone interact. energy: -0.381 local terms energy: -238.598952 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -69.503 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: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -776.075789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.075789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.075789 (E_RNA) where: Base-Base interactions energy: -531.172 where: short stacking energy: -230.073 Base-Backbone interact. energy: -0.514 local terms energy: -244.389547 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -67.495 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: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -716.965742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.965742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.965742 (E_RNA) where: Base-Base interactions energy: -499.015 where: short stacking energy: -196.254 Base-Backbone interact. energy: -0.155 local terms energy: -217.795134 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -51.550 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -671.300144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.300144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.300144 (E_RNA) where: Base-Base interactions energy: -451.426 where: short stacking energy: -215.638 Base-Backbone interact. energy: -0.612 local terms energy: -219.262155 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -59.707 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: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -509.697700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.697700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.697700 (E_RNA) where: Base-Base interactions energy: -319.470 where: short stacking energy: -168.637 Base-Backbone interact. energy: -1.154 local terms energy: -189.073282 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -37.118 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: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -507.345592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.345592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.345592 (E_RNA) where: Base-Base interactions energy: -332.580 where: short stacking energy: -152.974 Base-Backbone interact. energy: 0.857 local terms energy: -175.622932 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -34.510 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: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -349.510325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.510325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.510325 (E_RNA) where: Base-Base interactions energy: -201.503 where: short stacking energy: -101.634 Base-Backbone interact. energy: 4.565 local terms energy: -152.571609 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -13.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -248.266212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.266212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.266212 (E_RNA) where: Base-Base interactions energy: -112.137 where: short stacking energy: -58.720 Base-Backbone interact. energy: 0.938 local terms energy: -137.067031 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: 1.999 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: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -888.847356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.847356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.847356 (E_RNA) where: Base-Base interactions energy: -625.658 where: short stacking energy: -248.829 Base-Backbone interact. energy: -0.871 local terms energy: -262.318123 where: bonds (distance) C4'-P energy: -54.299 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -37.632 tors. eta vs tors. theta energy: -74.398 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: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -852.762841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.762841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.762841 (E_RNA) where: Base-Base interactions energy: -589.455 where: short stacking energy: -248.158 Base-Backbone interact. energy: -1.091 local terms energy: -262.216612 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -80.307 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: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -863.762142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.762142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.762142 (E_RNA) where: Base-Base interactions energy: -606.513 where: short stacking energy: -261.085 Base-Backbone interact. energy: -1.214 local terms energy: -256.035153 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -57.074 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -70.403 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: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -768.250793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.250793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.250793 (E_RNA) where: Base-Base interactions energy: -513.483 where: short stacking energy: -228.122 Base-Backbone interact. energy: -0.670 local terms energy: -254.097278 where: bonds (distance) C4'-P energy: -51.793 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -70.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -706.515154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.515154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.515154 (E_RNA) where: Base-Base interactions energy: -499.106 where: short stacking energy: -198.361 Base-Backbone interact. energy: -1.849 local terms energy: -205.559916 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -50.983 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: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -693.062673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.062673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.062673 (E_RNA) where: Base-Base interactions energy: -459.734 where: short stacking energy: -198.333 Base-Backbone interact. energy: -1.332 local terms energy: -231.996799 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -62.500 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: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -542.936344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.936344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.936344 (E_RNA) where: Base-Base interactions energy: -362.642 where: short stacking energy: -150.825 Base-Backbone interact. energy: -1.408 local terms energy: -178.886944 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -30.336 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: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -513.973224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.973224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.973224 (E_RNA) where: Base-Base interactions energy: -342.975 where: short stacking energy: -148.258 Base-Backbone interact. energy: 2.534 local terms energy: -173.531693 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -30.953 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: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -387.006668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.006668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.006668 (E_RNA) where: Base-Base interactions energy: -227.789 where: short stacking energy: -110.824 Base-Backbone interact. energy: -0.440 local terms energy: -158.777485 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -23.702 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: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -289.908869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.908869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.908869 (E_RNA) where: Base-Base interactions energy: -138.875 where: short stacking energy: -77.948 Base-Backbone interact. energy: 2.901 local terms energy: -153.934696 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -4.774 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: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -886.099893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.099893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.099893 (E_RNA) where: Base-Base interactions energy: -628.091 where: short stacking energy: -259.476 Base-Backbone interact. energy: -1.026 local terms energy: -256.983500 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -78.808 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: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -834.824226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.824226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.824226 (E_RNA) where: Base-Base interactions energy: -586.725 where: short stacking energy: -247.868 Base-Backbone interact. energy: -0.939 local terms energy: -247.160115 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -51.122 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -77.744 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: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -836.151925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.151925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.151925 (E_RNA) where: Base-Base interactions energy: -586.919 where: short stacking energy: -253.947 Base-Backbone interact. energy: -0.614 local terms energy: -248.619011 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -53.766 flat angles P-C4'-P energy: -40.487 tors. eta vs tors. theta energy: -66.758 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: 345 Temperature: 1.050000 Total energy: -764.936183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.936183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.936183 (E_RNA) where: Base-Base interactions energy: -529.882 where: short stacking energy: -226.819 Base-Backbone interact. energy: -0.199 local terms energy: -234.854633 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -65.239 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: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -726.410123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.410123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.410123 (E_RNA) where: Base-Base interactions energy: -500.336 where: short stacking energy: -214.662 Base-Backbone interact. energy: -0.387 local terms energy: -225.687035 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -56.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -576.550053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.550053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.550053 (E_RNA) where: Base-Base interactions energy: -378.659 where: short stacking energy: -167.408 Base-Backbone interact. energy: 0.726 local terms energy: -198.616869 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -26.859 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: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -663.701145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.701145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.701145 (E_RNA) where: Base-Base interactions energy: -455.853 where: short stacking energy: -215.333 Base-Backbone interact. energy: -0.448 local terms energy: -207.400355 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -58.664 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: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -532.795956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.795956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.795956 (E_RNA) where: Base-Base interactions energy: -354.740 where: short stacking energy: -152.437 Base-Backbone interact. energy: -0.377 local terms energy: -177.679050 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -33.449 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: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -394.520416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.520416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.520416 (E_RNA) where: Base-Base interactions energy: -232.323 where: short stacking energy: -111.134 Base-Backbone interact. energy: 1.954 local terms energy: -164.152175 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -9.796 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: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -274.964440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.964440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.964440 (E_RNA) where: Base-Base interactions energy: -130.950 where: short stacking energy: -84.007 Base-Backbone interact. energy: 0.736 local terms energy: -144.749725 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -4.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -891.527714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.527714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.527714 (E_RNA) where: Base-Base interactions energy: -632.215 where: short stacking energy: -261.200 Base-Backbone interact. energy: -0.784 local terms energy: -258.529103 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -76.946 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: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -837.672510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.672510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.672510 (E_RNA) where: Base-Base interactions energy: -586.133 where: short stacking energy: -244.304 Base-Backbone interact. energy: -0.879 local terms energy: -250.660627 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -75.176 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: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -853.445010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.445010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.445010 (E_RNA) where: Base-Base interactions energy: -605.848 where: short stacking energy: -246.432 Base-Backbone interact. energy: 0.174 local terms energy: -247.770120 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -49.791 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -74.038 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: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -762.334716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.334716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.334716 (E_RNA) where: Base-Base interactions energy: -523.685 where: short stacking energy: -221.652 Base-Backbone interact. energy: -2.247 local terms energy: -236.402392 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -61.323 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: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -737.257157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.257157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.257157 (E_RNA) where: Base-Base interactions energy: -517.093 where: short stacking energy: -220.954 Base-Backbone interact. energy: -0.085 local terms energy: -220.079338 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -66.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -602.566464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.566464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.566464 (E_RNA) where: Base-Base interactions energy: -400.535 where: short stacking energy: -176.637 Base-Backbone interact. energy: 0.626 local terms energy: -202.657281 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -41.931 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: 346 Temperature: 1.200000 Total energy: -643.031597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.031597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.031597 (E_RNA) where: Base-Base interactions energy: -440.190 where: short stacking energy: -206.735 Base-Backbone interact. energy: -0.610 local terms energy: -202.231584 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -55.080 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: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -529.586757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.586757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.586757 (E_RNA) where: Base-Base interactions energy: -341.885 where: short stacking energy: -142.877 Base-Backbone interact. energy: -0.517 local terms energy: -187.184895 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -30.165 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: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -369.688297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.688297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.688297 (E_RNA) where: Base-Base interactions energy: -211.523 where: short stacking energy: -104.135 Base-Backbone interact. energy: 4.438 local terms energy: -162.602466 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -21.038 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: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -275.648653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.648653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.648653 (E_RNA) where: Base-Base interactions energy: -131.263 where: short stacking energy: -81.367 Base-Backbone interact. energy: 1.154 local terms energy: -145.539616 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -1.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -888.912792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.912792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.912792 (E_RNA) where: Base-Base interactions energy: -630.353 where: short stacking energy: -262.829 Base-Backbone interact. energy: -0.822 local terms energy: -257.737951 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -53.192 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -81.101 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: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -865.800132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.800132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.800132 (E_RNA) where: Base-Base interactions energy: -610.091 where: short stacking energy: -260.779 Base-Backbone interact. energy: -0.506 local terms energy: -255.202650 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -57.616 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -74.389 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: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -838.131440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.131440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.131440 (E_RNA) where: Base-Base interactions energy: -596.245 where: short stacking energy: -241.113 Base-Backbone interact. energy: 1.506 local terms energy: -243.391883 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -72.345 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: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -769.323793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.323793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.323793 (E_RNA) where: Base-Base interactions energy: -531.869 where: short stacking energy: -232.272 Base-Backbone interact. energy: -0.193 local terms energy: -237.262061 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -65.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -716.424225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.424225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.424225 (E_RNA) where: Base-Base interactions energy: -495.873 where: short stacking energy: -205.921 Base-Backbone interact. energy: -0.529 local terms energy: -220.022183 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -52.799 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: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -679.102025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.102025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.102025 (E_RNA) where: Base-Base interactions energy: -452.698 where: short stacking energy: -201.767 Base-Backbone interact. energy: 0.006 local terms energy: -226.410668 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -58.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -588.961691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.961691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.961691 (E_RNA) where: Base-Base interactions energy: -384.337 where: short stacking energy: -170.968 Base-Backbone interact. energy: 0.589 local terms energy: -205.213614 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -44.314 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: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -545.908029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.908029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.908029 (E_RNA) where: Base-Base interactions energy: -360.280 where: short stacking energy: -167.300 Base-Backbone interact. energy: -1.799 local terms energy: -183.829283 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -35.293 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: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -387.383043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.383043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.383043 (E_RNA) where: Base-Base interactions energy: -223.886 where: short stacking energy: -124.738 Base-Backbone interact. energy: -0.460 local terms energy: -163.036709 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -20.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -241.030557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.030557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.030557 (E_RNA) where: Base-Base interactions energy: -108.351 where: short stacking energy: -66.050 Base-Backbone interact. energy: 1.950 local terms energy: -134.629554 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: 4.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -903.114091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.114091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.114091 (E_RNA) where: Base-Base interactions energy: -643.263 where: short stacking energy: -248.046 Base-Backbone interact. energy: -0.990 local terms energy: -258.861761 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -55.651 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -74.166 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: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -843.162278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.162278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.162278 (E_RNA) where: Base-Base interactions energy: -603.298 where: short stacking energy: -247.333 Base-Backbone interact. energy: 0.019 local terms energy: -239.883455 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -56.311 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -65.895 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: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -833.421470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.421470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.421470 (E_RNA) where: Base-Base interactions energy: -589.512 where: short stacking energy: -244.854 Base-Backbone interact. energy: -1.171 local terms energy: -242.738363 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -74.492 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: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -761.646955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.646955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.646955 (E_RNA) where: Base-Base interactions energy: -528.493 where: short stacking energy: -227.155 Base-Backbone interact. energy: 1.201 local terms energy: -234.354335 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -61.417 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: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -715.524047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.524047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.524047 (E_RNA) where: Base-Base interactions energy: -492.909 where: short stacking energy: -211.367 Base-Backbone interact. energy: -1.623 local terms energy: -220.992387 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -63.468 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: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -719.905869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.905869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.905869 (E_RNA) where: Base-Base interactions energy: -507.061 where: short stacking energy: -211.710 Base-Backbone interact. energy: -0.324 local terms energy: -212.520852 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -47.617 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -54.899 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: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -540.099558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.099558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.099558 (E_RNA) where: Base-Base interactions energy: -351.445 where: short stacking energy: -162.872 Base-Backbone interact. energy: 0.143 local terms energy: -188.796907 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -41.173 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: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -574.976308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.976308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.976308 (E_RNA) where: Base-Base interactions energy: -369.921 where: short stacking energy: -175.330 Base-Backbone interact. energy: -1.163 local terms energy: -203.893033 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -30.542 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -373.232051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.232051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.232051 (E_RNA) where: Base-Base interactions energy: -206.652 where: short stacking energy: -113.107 Base-Backbone interact. energy: -1.384 local terms energy: -165.196245 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -24.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -204.967395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.967395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.967395 (E_RNA) where: Base-Base interactions energy: -71.501 where: short stacking energy: -54.628 Base-Backbone interact. energy: -0.973 local terms energy: -132.492595 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: 5.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -892.305528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.305528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.305528 (E_RNA) where: Base-Base interactions energy: -641.839 where: short stacking energy: -254.190 Base-Backbone interact. energy: 1.924 local terms energy: -252.391120 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -69.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -851.836720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.836720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.836720 (E_RNA) where: Base-Base interactions energy: -603.753 where: short stacking energy: -261.727 Base-Backbone interact. energy: 1.472 local terms energy: -249.556230 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -77.311 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: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -833.340160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.340160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.340160 (E_RNA) where: Base-Base interactions energy: -586.961 where: short stacking energy: -251.329 Base-Backbone interact. energy: -0.928 local terms energy: -245.451444 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -50.722 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -76.207 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: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -745.872077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.872077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.872077 (E_RNA) where: Base-Base interactions energy: -524.942 where: short stacking energy: -233.703 Base-Backbone interact. energy: -0.023 local terms energy: -220.906529 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -58.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -732.729184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.729184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.729184 (E_RNA) where: Base-Base interactions energy: -505.491 where: short stacking energy: -238.180 Base-Backbone interact. energy: -1.063 local terms energy: -226.175853 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -66.332 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: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -712.271781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.271781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.271781 (E_RNA) where: Base-Base interactions energy: -502.326 where: short stacking energy: -219.444 Base-Backbone interact. energy: 0.063 local terms energy: -210.008335 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -55.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -558.259912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.259912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.259912 (E_RNA) where: Base-Base interactions energy: -370.644 where: short stacking energy: -162.521 Base-Backbone interact. energy: -1.427 local terms energy: -186.188520 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -35.942 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: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -553.275448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.275448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.275448 (E_RNA) where: Base-Base interactions energy: -380.185 where: short stacking energy: -157.037 Base-Backbone interact. energy: -1.451 local terms energy: -171.639432 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -389.536915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.536915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.536915 (E_RNA) where: Base-Base interactions energy: -232.490 where: short stacking energy: -106.192 Base-Backbone interact. energy: 0.121 local terms energy: -157.167998 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -10.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -197.779612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.779612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.779612 (E_RNA) where: Base-Base interactions energy: -75.948 where: short stacking energy: -63.662 Base-Backbone interact. energy: -0.482 local terms energy: -121.349428 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -1.564 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: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -888.632631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.632631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.632631 (E_RNA) where: Base-Base interactions energy: -628.733 where: short stacking energy: -244.539 Base-Backbone interact. energy: -0.584 local terms energy: -259.315809 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -49.527 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -42.942 tors. eta vs tors. theta energy: -71.075 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: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -860.535784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.535784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.535784 (E_RNA) where: Base-Base interactions energy: -610.692 where: short stacking energy: -254.048 Base-Backbone interact. energy: -0.221 local terms energy: -249.622769 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -48.674 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -74.055 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: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -834.581586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.581586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.581586 (E_RNA) where: Base-Base interactions energy: -572.875 where: short stacking energy: -238.536 Base-Backbone interact. energy: 0.518 local terms energy: -262.224749 where: bonds (distance) C4'-P energy: -54.481 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -78.160 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: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -757.225541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.225541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.225541 (E_RNA) where: Base-Base interactions energy: -529.552 where: short stacking energy: -225.970 Base-Backbone interact. energy: -0.939 local terms energy: -226.734237 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -64.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -725.247406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.247406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.247406 (E_RNA) where: Base-Base interactions energy: -490.953 where: short stacking energy: -211.167 Base-Backbone interact. energy: -0.502 local terms energy: -233.792945 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -56.456 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: 350 Temperature: 1.150000 Total energy: -705.484886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.484886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.484886 (E_RNA) where: Base-Base interactions energy: -495.738 where: short stacking energy: -233.459 Base-Backbone interact. energy: -0.466 local terms energy: -209.281141 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -74.758 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: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -569.207128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.207128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.207128 (E_RNA) where: Base-Base interactions energy: -376.464 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.489 local terms energy: -192.254204 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -548.064118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.064118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.064118 (E_RNA) where: Base-Base interactions energy: -351.487 where: short stacking energy: -158.696 Base-Backbone interact. energy: -1.065 local terms energy: -195.511764 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -32.114 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: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -390.482699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.482699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.482699 (E_RNA) where: Base-Base interactions energy: -220.227 where: short stacking energy: -106.221 Base-Backbone interact. energy: -1.535 local terms energy: -168.721300 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -13.603 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: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -219.687192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.687192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.687192 (E_RNA) where: Base-Base interactions energy: -94.693 where: short stacking energy: -83.131 Base-Backbone interact. energy: -0.698 local terms energy: -124.296988 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -0.284 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: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -880.412871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.412871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.412871 (E_RNA) where: Base-Base interactions energy: -626.932 where: short stacking energy: -241.248 Base-Backbone interact. energy: -0.688 local terms energy: -252.792649 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -44.954 tors. eta vs tors. theta energy: -67.063 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: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -854.655589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.655589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.655589 (E_RNA) where: Base-Base interactions energy: -603.911 where: short stacking energy: -254.623 Base-Backbone interact. energy: -0.795 local terms energy: -249.949652 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -46.796 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -73.043 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: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -789.893145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.893145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.893145 (E_RNA) where: Base-Base interactions energy: -553.360 where: short stacking energy: -223.996 Base-Backbone interact. energy: -0.438 local terms energy: -236.094462 where: bonds (distance) C4'-P energy: -50.655 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -68.014 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: 351 Temperature: 1.050000 Total energy: -741.692019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.692019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.692019 (E_RNA) where: Base-Base interactions energy: -531.716 where: short stacking energy: -233.819 Base-Backbone interact. energy: -0.657 local terms energy: -209.319472 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -59.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -749.601642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.601642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.601642 (E_RNA) where: Base-Base interactions energy: -506.709 where: short stacking energy: -224.402 Base-Backbone interact. energy: -0.171 local terms energy: -242.722348 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -70.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -702.496207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.496207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.496207 (E_RNA) where: Base-Base interactions energy: -478.994 where: short stacking energy: -224.511 Base-Backbone interact. energy: 3.007 local terms energy: -226.509166 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -52.584 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -63.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -601.964127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.964127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.964127 (E_RNA) where: Base-Base interactions energy: -391.278 where: short stacking energy: -180.362 Base-Backbone interact. energy: 1.857 local terms energy: -212.542944 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -44.265 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: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -565.612051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.612051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.612051 (E_RNA) where: Base-Base interactions energy: -385.238 where: short stacking energy: -183.228 Base-Backbone interact. energy: -0.632 local terms energy: -179.742709 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -43.594 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: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -369.190798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.190798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.190798 (E_RNA) where: Base-Base interactions energy: -216.495 where: short stacking energy: -106.020 Base-Backbone interact. energy: -0.120 local terms energy: -152.575544 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -16.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -220.995573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.995573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.995573 (E_RNA) where: Base-Base interactions energy: -74.653 where: short stacking energy: -59.132 Base-Backbone interact. energy: -0.101 local terms energy: -146.241546 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: 4.451 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: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -879.360734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.360734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.360734 (E_RNA) where: Base-Base interactions energy: -631.550 where: short stacking energy: -249.955 Base-Backbone interact. energy: 0.322 local terms energy: -248.132181 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -69.790 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: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -835.601472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.601472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.601472 (E_RNA) where: Base-Base interactions energy: -573.283 where: short stacking energy: -255.682 Base-Backbone interact. energy: -1.088 local terms energy: -261.231037 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -74.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -807.477941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.477941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.477941 (E_RNA) where: Base-Base interactions energy: -549.849 where: short stacking energy: -224.505 Base-Backbone interact. energy: -0.424 local terms energy: -257.205802 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -72.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -744.082889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.082889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.082889 (E_RNA) where: Base-Base interactions energy: -521.157 where: short stacking energy: -223.651 Base-Backbone interact. energy: 0.502 local terms energy: -223.427629 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -61.541 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: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -740.250261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.250261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.250261 (E_RNA) where: Base-Base interactions energy: -509.837 where: short stacking energy: -218.600 Base-Backbone interact. energy: 0.028 local terms energy: -230.441537 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -62.382 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: 352 Temperature: 1.150000 Total energy: -726.620033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.620033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.620033 (E_RNA) where: Base-Base interactions energy: -500.221 where: short stacking energy: -221.054 Base-Backbone interact. energy: -0.390 local terms energy: -226.008889 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -66.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -566.770703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.770703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.770703 (E_RNA) where: Base-Base interactions energy: -371.791 where: short stacking energy: -177.725 Base-Backbone interact. energy: 1.474 local terms energy: -196.453586 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -39.167 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: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -553.073329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.073329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.073329 (E_RNA) where: Base-Base interactions energy: -370.637 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.019 local terms energy: -182.416890 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -39.055 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: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -393.142085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.142085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.142085 (E_RNA) where: Base-Base interactions energy: -222.399 where: short stacking energy: -106.580 Base-Backbone interact. energy: -0.580 local terms energy: -170.163271 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -18.828 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: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -246.444395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.444395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.444395 (E_RNA) where: Base-Base interactions energy: -112.579 where: short stacking energy: -89.392 Base-Backbone interact. energy: -0.622 local terms energy: -133.243424 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -4.990 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: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -876.097999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.097999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.097999 (E_RNA) where: Base-Base interactions energy: -623.499 where: short stacking energy: -253.849 Base-Backbone interact. energy: -1.357 local terms energy: -251.241368 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -71.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -823.309405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.309405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.309405 (E_RNA) where: Base-Base interactions energy: -579.779 where: short stacking energy: -234.920 Base-Backbone interact. energy: 3.374 local terms energy: -246.903871 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -78.610 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: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -832.432054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.432054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.432054 (E_RNA) where: Base-Base interactions energy: -573.524 where: short stacking energy: -243.674 Base-Backbone interact. energy: -2.229 local terms energy: -256.678868 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -70.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -768.961887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.961887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.961887 (E_RNA) where: Base-Base interactions energy: -537.249 where: short stacking energy: -244.896 Base-Backbone interact. energy: -0.465 local terms energy: -231.248298 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -65.570 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: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -763.116599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.116599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.116599 (E_RNA) where: Base-Base interactions energy: -537.147 where: short stacking energy: -224.438 Base-Backbone interact. energy: -2.627 local terms energy: -223.342049 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -56.421 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: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -716.634578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.634578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.634578 (E_RNA) where: Base-Base interactions energy: -501.780 where: short stacking energy: -232.355 Base-Backbone interact. energy: -0.346 local terms energy: -214.508506 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -53.969 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -57.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -573.253348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.253348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.253348 (E_RNA) where: Base-Base interactions energy: -363.197 where: short stacking energy: -177.087 Base-Backbone interact. energy: 0.252 local terms energy: -210.309010 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -50.719 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -563.609865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.609865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.609865 (E_RNA) where: Base-Base interactions energy: -372.746 where: short stacking energy: -164.978 Base-Backbone interact. energy: -0.354 local terms energy: -190.509985 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -385.880748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.880748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.880748 (E_RNA) where: Base-Base interactions energy: -226.933 where: short stacking energy: -117.888 Base-Backbone interact. energy: -1.617 local terms energy: -157.330652 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -25.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -197.525220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.525220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.525220 (E_RNA) where: Base-Base interactions energy: -73.619 where: short stacking energy: -63.115 Base-Backbone interact. energy: -0.882 local terms energy: -123.024424 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: 3.360 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: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -889.573655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.573655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.573655 (E_RNA) where: Base-Base interactions energy: -633.009 where: short stacking energy: -246.447 Base-Backbone interact. energy: -0.583 local terms energy: -255.981586 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -58.760 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -72.187 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: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -835.923928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.923928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.923928 (E_RNA) where: Base-Base interactions energy: -588.797 where: short stacking energy: -239.490 Base-Backbone interact. energy: -0.095 local terms energy: -247.031264 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -73.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -822.827074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.827074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.827074 (E_RNA) where: Base-Base interactions energy: -581.819 where: short stacking energy: -251.590 Base-Backbone interact. energy: 0.371 local terms energy: -241.379199 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -55.222 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -66.490 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: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -775.355219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.355219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.355219 (E_RNA) where: Base-Base interactions energy: -522.311 where: short stacking energy: -230.519 Base-Backbone interact. energy: -0.052 local terms energy: -252.992237 where: bonds (distance) C4'-P energy: -53.798 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -66.940 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: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -760.956388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.956388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.956388 (E_RNA) where: Base-Base interactions energy: -523.168 where: short stacking energy: -224.332 Base-Backbone interact. energy: -0.354 local terms energy: -237.434603 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -64.507 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: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -715.010342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.010342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.010342 (E_RNA) where: Base-Base interactions energy: -491.920 where: short stacking energy: -228.191 Base-Backbone interact. energy: -0.056 local terms energy: -223.033686 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -69.433 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: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -582.276761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.276761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.276761 (E_RNA) where: Base-Base interactions energy: -390.886 where: short stacking energy: -179.085 Base-Backbone interact. energy: -0.761 local terms energy: -190.629686 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -38.508 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: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -531.431075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.431075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.431075 (E_RNA) where: Base-Base interactions energy: -341.053 where: short stacking energy: -155.251 Base-Backbone interact. energy: -1.575 local terms energy: -188.802568 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -39.237 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: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -396.569164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.569164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.569164 (E_RNA) where: Base-Base interactions energy: -222.850 where: short stacking energy: -119.863 Base-Backbone interact. energy: 0.113 local terms energy: -173.832193 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -27.140 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: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -234.029110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.029110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.029110 (E_RNA) where: Base-Base interactions energy: -103.462 where: short stacking energy: -68.725 Base-Backbone interact. energy: 0.829 local terms energy: -131.396733 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -2.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -874.066081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.066081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.066081 (E_RNA) where: Base-Base interactions energy: -631.842 where: short stacking energy: -252.602 Base-Backbone interact. energy: 0.866 local terms energy: -243.089775 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -52.746 flat angles P-C4'-P energy: -40.733 tors. eta vs tors. theta energy: -68.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -859.817960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.817960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.817960 (E_RNA) where: Base-Base interactions energy: -602.587 where: short stacking energy: -255.313 Base-Backbone interact. energy: -0.512 local terms energy: -256.719133 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -65.188 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: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -805.357147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.357147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.357147 (E_RNA) where: Base-Base interactions energy: -572.081 where: short stacking energy: -236.226 Base-Backbone interact. energy: -1.000 local terms energy: -232.275753 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -75.192 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: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -746.634336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.634336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.634336 (E_RNA) where: Base-Base interactions energy: -526.165 where: short stacking energy: -225.697 Base-Backbone interact. energy: -0.634 local terms energy: -219.835644 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -62.369 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: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -739.732227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.732227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.732227 (E_RNA) where: Base-Base interactions energy: -516.185 where: short stacking energy: -218.095 Base-Backbone interact. energy: -1.973 local terms energy: -221.573734 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -64.326 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: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -700.617146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.617146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.617146 (E_RNA) where: Base-Base interactions energy: -486.046 where: short stacking energy: -224.262 Base-Backbone interact. energy: -0.516 local terms energy: -214.055359 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -64.802 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: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -578.038299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.038299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.038299 (E_RNA) where: Base-Base interactions energy: -379.485 where: short stacking energy: -172.823 Base-Backbone interact. energy: -0.185 local terms energy: -198.368735 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -23.297 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: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -523.142615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.142615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.142615 (E_RNA) where: Base-Base interactions energy: -342.803 where: short stacking energy: -166.233 Base-Backbone interact. energy: -1.695 local terms energy: -178.645103 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -12.844 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: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -413.965000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.965000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.965000 (E_RNA) where: Base-Base interactions energy: -241.732 where: short stacking energy: -117.905 Base-Backbone interact. energy: -0.581 local terms energy: -171.652696 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -17.476 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: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -224.333214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.333214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.333214 (E_RNA) where: Base-Base interactions energy: -81.017 where: short stacking energy: -77.288 Base-Backbone interact. energy: -1.040 local terms energy: -142.276290 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -4.136 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: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -877.839945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.839945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.839945 (E_RNA) where: Base-Base interactions energy: -616.578 where: short stacking energy: -265.860 Base-Backbone interact. energy: -0.729 local terms energy: -260.532328 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -58.411 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -70.205 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: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -864.687194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.687194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.687194 (E_RNA) where: Base-Base interactions energy: -626.152 where: short stacking energy: -256.568 Base-Backbone interact. energy: -0.623 local terms energy: -237.911551 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -66.105 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: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -770.800481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.800481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.800481 (E_RNA) where: Base-Base interactions energy: -529.327 where: short stacking energy: -225.115 Base-Backbone interact. energy: -1.281 local terms energy: -240.192130 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -47.448 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -63.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -779.383214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.383214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.383214 (E_RNA) where: Base-Base interactions energy: -549.888 where: short stacking energy: -238.334 Base-Backbone interact. energy: -0.328 local terms energy: -229.167281 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -69.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -743.022104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.022104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.022104 (E_RNA) where: Base-Base interactions energy: -527.881 where: short stacking energy: -232.095 Base-Backbone interact. energy: 1.092 local terms energy: -216.233803 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -59.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -663.260565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.260565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.260565 (E_RNA) where: Base-Base interactions energy: -465.736 where: short stacking energy: -195.136 Base-Backbone interact. energy: -0.516 local terms energy: -197.008944 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -54.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -614.164839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.164839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.164839 (E_RNA) where: Base-Base interactions energy: -408.297 where: short stacking energy: -204.843 Base-Backbone interact. energy: -1.339 local terms energy: -204.528285 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -55.774 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: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -515.426053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.426053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.426053 (E_RNA) where: Base-Base interactions energy: -337.290 where: short stacking energy: -140.713 Base-Backbone interact. energy: -0.587 local terms energy: -177.548786 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -339.297791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.297791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.297791 (E_RNA) where: Base-Base interactions energy: -176.992 where: short stacking energy: -93.015 Base-Backbone interact. energy: -0.680 local terms energy: -161.625793 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -7.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -225.234124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.234124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.234124 (E_RNA) where: Base-Base interactions energy: -83.383 where: short stacking energy: -62.162 Base-Backbone interact. energy: 0.062 local terms energy: -141.913486 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -4.618 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: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -868.256305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.256305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.256305 (E_RNA) where: Base-Base interactions energy: -618.607 where: short stacking energy: -255.729 Base-Backbone interact. energy: 1.382 local terms energy: -251.031573 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -72.065 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: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -884.498036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.498036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.498036 (E_RNA) where: Base-Base interactions energy: -625.825 where: short stacking energy: -249.554 Base-Backbone interact. energy: 0.232 local terms energy: -258.905752 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -60.486 flat angles P-C4'-P energy: -44.018 tors. eta vs tors. theta energy: -69.248 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: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -745.062099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.062099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.062099 (E_RNA) where: Base-Base interactions energy: -520.495 where: short stacking energy: -211.019 Base-Backbone interact. energy: 0.500 local terms energy: -225.066958 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -50.488 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: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -795.171975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.171975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.171975 (E_RNA) where: Base-Base interactions energy: -561.922 where: short stacking energy: -232.422 Base-Backbone interact. energy: 0.628 local terms energy: -233.877599 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -69.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -718.192324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.192324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.192324 (E_RNA) where: Base-Base interactions energy: -497.450 where: short stacking energy: -205.717 Base-Backbone interact. energy: -0.389 local terms energy: -220.353718 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -56.141 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: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -671.814012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.814012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.814012 (E_RNA) where: Base-Base interactions energy: -459.366 where: short stacking energy: -199.617 Base-Backbone interact. energy: -0.703 local terms energy: -211.745264 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -54.016 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: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -568.504665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.504665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.504665 (E_RNA) where: Base-Base interactions energy: -360.508 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.111 local terms energy: -207.886565 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -38.175 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: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -499.341508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.341508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.341508 (E_RNA) where: Base-Base interactions energy: -318.866 where: short stacking energy: -142.100 Base-Backbone interact. energy: 0.151 local terms energy: -180.626507 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -29.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -338.869011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.869011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.869011 (E_RNA) where: Base-Base interactions energy: -200.780 where: short stacking energy: -112.300 Base-Backbone interact. energy: -0.792 local terms energy: -137.296326 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -12.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -213.420625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.420625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.420625 (E_RNA) where: Base-Base interactions energy: -89.620 where: short stacking energy: -64.622 Base-Backbone interact. energy: -1.025 local terms energy: -122.775625 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -873.993189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.993189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.993189 (E_RNA) where: Base-Base interactions energy: -625.619 where: short stacking energy: -251.015 Base-Backbone interact. energy: -2.251 local terms energy: -246.123207 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -66.857 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: 358 Temperature: 0.950000 Total energy: -842.010780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.010780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.010780 (E_RNA) where: Base-Base interactions energy: -594.578 where: short stacking energy: -252.765 Base-Backbone interact. energy: -0.213 local terms energy: -247.220099 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -75.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -802.070005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.070005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.070005 (E_RNA) where: Base-Base interactions energy: -564.046 where: short stacking energy: -217.910 Base-Backbone interact. energy: 3.124 local terms energy: -241.147719 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -67.200 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: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -757.157729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.157729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.157729 (E_RNA) where: Base-Base interactions energy: -524.679 where: short stacking energy: -223.704 Base-Backbone interact. energy: -0.587 local terms energy: -231.892020 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -54.593 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: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -723.130504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.130504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.130504 (E_RNA) where: Base-Base interactions energy: -481.741 where: short stacking energy: -219.008 Base-Backbone interact. energy: -0.629 local terms energy: -240.760696 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -54.419 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -66.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -718.213489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.213489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.213489 (E_RNA) where: Base-Base interactions energy: -506.766 where: short stacking energy: -209.000 Base-Backbone interact. energy: 0.263 local terms energy: -211.709890 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -53.467 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: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -573.487893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.487893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.487893 (E_RNA) where: Base-Base interactions energy: -384.428 where: short stacking energy: -154.767 Base-Backbone interact. energy: -0.948 local terms energy: -188.111818 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -24.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -555.499832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.499832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.499832 (E_RNA) where: Base-Base interactions energy: -357.355 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.415 local terms energy: -197.730477 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -37.587 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: 358 Temperature: 1.300000 Total energy: -324.996583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.996583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.996583 (E_RNA) where: Base-Base interactions energy: -175.855 where: short stacking energy: -81.545 Base-Backbone interact. energy: 1.153 local terms energy: -150.294085 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -4.912 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: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -199.299037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.299037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.299037 (E_RNA) where: Base-Base interactions energy: -79.731 where: short stacking energy: -64.798 Base-Backbone interact. energy: 0.351 local terms energy: -119.919141 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: 4.575 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: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -884.998275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.998275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.998275 (E_RNA) where: Base-Base interactions energy: -627.524 where: short stacking energy: -252.171 Base-Backbone interact. energy: -0.294 local terms energy: -257.180145 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -76.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -862.539749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.539749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.539749 (E_RNA) where: Base-Base interactions energy: -598.479 where: short stacking energy: -261.182 Base-Backbone interact. energy: 0.168 local terms energy: -264.229271 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -73.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -789.287608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.287608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.287608 (E_RNA) where: Base-Base interactions energy: -551.371 where: short stacking energy: -219.921 Base-Backbone interact. energy: -0.703 local terms energy: -237.212781 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -67.004 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: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -753.049976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.049976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.049976 (E_RNA) where: Base-Base interactions energy: -534.046 where: short stacking energy: -225.417 Base-Backbone interact. energy: -0.171 local terms energy: -218.833399 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -57.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -696.728554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.728554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.728554 (E_RNA) where: Base-Base interactions energy: -475.562 where: short stacking energy: -201.094 Base-Backbone interact. energy: -1.205 local terms energy: -219.961621 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -59.480 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: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -717.221869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.221869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.221869 (E_RNA) where: Base-Base interactions energy: -493.342 where: short stacking energy: -196.157 Base-Backbone interact. energy: 0.328 local terms energy: -224.208357 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -46.465 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: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -578.664055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.664055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.664055 (E_RNA) where: Base-Base interactions energy: -373.644 where: short stacking energy: -151.843 Base-Backbone interact. energy: 0.102 local terms energy: -205.121630 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -22.839 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -551.136554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.136554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.136554 (E_RNA) where: Base-Base interactions energy: -361.088 where: short stacking energy: -182.265 Base-Backbone interact. energy: -0.595 local terms energy: -189.453909 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -352.891148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.891148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.891148 (E_RNA) where: Base-Base interactions energy: -189.690 where: short stacking energy: -107.509 Base-Backbone interact. energy: -1.564 local terms energy: -161.637469 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -18.681 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: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -209.305696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.305696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.305696 (E_RNA) where: Base-Base interactions energy: -73.568 where: short stacking energy: -69.716 Base-Backbone interact. energy: -0.647 local terms energy: -135.090446 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -4.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -881.206123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.206123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.206123 (E_RNA) where: Base-Base interactions energy: -622.017 where: short stacking energy: -254.928 Base-Backbone interact. energy: -1.667 local terms energy: -257.522420 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -77.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -841.635122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.635122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.635122 (E_RNA) where: Base-Base interactions energy: -586.113 where: short stacking energy: -259.939 Base-Backbone interact. energy: -1.524 local terms energy: -253.998600 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -49.755 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -74.719 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: 360 Temperature: 1.000000 Total energy: -764.931442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.931442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.931442 (E_RNA) where: Base-Base interactions energy: -518.965 where: short stacking energy: -217.433 Base-Backbone interact. energy: -0.492 local terms energy: -245.474844 where: bonds (distance) C4'-P energy: -49.512 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -54.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -790.478795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.478795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.478795 (E_RNA) where: Base-Base interactions energy: -539.711 where: short stacking energy: -215.294 Base-Backbone interact. energy: -1.631 local terms energy: -249.136669 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -66.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -706.881186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.881186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.881186 (E_RNA) where: Base-Base interactions energy: -465.060 where: short stacking energy: -207.427 Base-Backbone interact. energy: -0.494 local terms energy: -241.327173 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -71.384 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: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -663.998593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.998593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.998593 (E_RNA) where: Base-Base interactions energy: -462.862 where: short stacking energy: -172.589 Base-Backbone interact. energy: 0.043 local terms energy: -201.179186 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -30.146 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: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -576.021975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.021975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.021975 (E_RNA) where: Base-Base interactions energy: -387.668 where: short stacking energy: -192.853 Base-Backbone interact. energy: -1.345 local terms energy: -187.008885 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -44.910 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: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -531.512445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.512445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.512445 (E_RNA) where: Base-Base interactions energy: -364.371 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.084 local terms energy: -167.057108 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -27.100 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: 360 Temperature: 1.300000 Total energy: -363.085580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.085580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.085580 (E_RNA) where: Base-Base interactions energy: -206.812 where: short stacking energy: -104.646 Base-Backbone interact. energy: -1.071 local terms energy: -155.202570 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -15.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -209.764401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.764401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.764401 (E_RNA) where: Base-Base interactions energy: -84.807 where: short stacking energy: -61.677 Base-Backbone interact. energy: -0.098 local terms energy: -124.859552 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: 3.065 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: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -884.882104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.882104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.882104 (E_RNA) where: Base-Base interactions energy: -626.578 where: short stacking energy: -249.360 Base-Backbone interact. energy: 0.347 local terms energy: -258.650923 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -56.992 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -72.288 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: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -840.737968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.737968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.737968 (E_RNA) where: Base-Base interactions energy: -591.348 where: short stacking energy: -242.687 Base-Backbone interact. energy: 2.230 local terms energy: -251.620177 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -52.703 flat angles P-C4'-P energy: -40.689 tors. eta vs tors. theta energy: -69.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -754.171733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.171733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.171733 (E_RNA) where: Base-Base interactions energy: -527.577 where: short stacking energy: -228.789 Base-Backbone interact. energy: -0.449 local terms energy: -226.145921 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -60.494 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: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -785.915578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.915578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.915578 (E_RNA) where: Base-Base interactions energy: -536.914 where: short stacking energy: -208.770 Base-Backbone interact. energy: -2.760 local terms energy: -246.241678 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -70.623 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: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -704.304180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.304180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.304180 (E_RNA) where: Base-Base interactions energy: -481.461 where: short stacking energy: -225.120 Base-Backbone interact. energy: -0.508 local terms energy: -222.335539 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -65.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -685.154435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.154435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.154435 (E_RNA) where: Base-Base interactions energy: -484.690 where: short stacking energy: -187.691 Base-Backbone interact. energy: -0.589 local terms energy: -199.875245 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -52.571 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: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -560.734345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.734345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.734345 (E_RNA) where: Base-Base interactions energy: -377.586 where: short stacking energy: -161.474 Base-Backbone interact. energy: 1.163 local terms energy: -184.310946 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -32.169 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: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -541.881104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.881104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.881104 (E_RNA) where: Base-Base interactions energy: -367.347 where: short stacking energy: -149.097 Base-Backbone interact. energy: -0.896 local terms energy: -173.637727 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -29.070 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: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -389.720961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.720961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.720961 (E_RNA) where: Base-Base interactions energy: -224.048 where: short stacking energy: -115.878 Base-Backbone interact. energy: -0.005 local terms energy: -165.667278 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -25.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -220.018117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.018117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.018117 (E_RNA) where: Base-Base interactions energy: -84.707 where: short stacking energy: -69.801 Base-Backbone interact. energy: -0.782 local terms energy: -134.529018 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: 6.280 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: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -891.004256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.004256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.004256 (E_RNA) where: Base-Base interactions energy: -631.093 where: short stacking energy: -250.660 Base-Backbone interact. energy: -0.866 local terms energy: -259.045533 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -40.477 tors. eta vs tors. theta energy: -75.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -853.414438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.414438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.414438 (E_RNA) where: Base-Base interactions energy: -603.513 where: short stacking energy: -252.590 Base-Backbone interact. energy: -1.074 local terms energy: -248.827932 where: bonds (distance) C4'-P energy: -52.475 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -67.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -798.618165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.618165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.618165 (E_RNA) where: Base-Base interactions energy: -565.816 where: short stacking energy: -246.262 Base-Backbone interact. energy: -0.116 local terms energy: -232.685759 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -72.092 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: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -759.679505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.679505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.679505 (E_RNA) where: Base-Base interactions energy: -524.519 where: short stacking energy: -222.896 Base-Backbone interact. energy: -0.530 local terms energy: -234.630972 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -58.530 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: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -699.235830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.235830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.235830 (E_RNA) where: Base-Base interactions energy: -464.911 where: short stacking energy: -203.523 Base-Backbone interact. energy: -0.415 local terms energy: -233.910092 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -59.003 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: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -702.156775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.156775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.156775 (E_RNA) where: Base-Base interactions energy: -488.008 where: short stacking energy: -182.860 Base-Backbone interact. energy: -2.272 local terms energy: -211.877476 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -33.624 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: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -692.428908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.428908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.428908 (E_RNA) where: Base-Base interactions energy: -492.513 where: short stacking energy: -188.925 Base-Backbone interact. energy: -1.102 local terms energy: -198.813920 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -49.309 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: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -561.146837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.146837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.146837 (E_RNA) where: Base-Base interactions energy: -365.193 where: short stacking energy: -160.455 Base-Backbone interact. energy: -0.470 local terms energy: -195.483947 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -45.472 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: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -368.983273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.983273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.983273 (E_RNA) where: Base-Base interactions energy: -204.242 where: short stacking energy: -108.199 Base-Backbone interact. energy: -0.242 local terms energy: -164.499506 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -14.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -201.612509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.612509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.612509 (E_RNA) where: Base-Base interactions energy: -66.843 where: short stacking energy: -46.224 Base-Backbone interact. energy: -0.751 local terms energy: -134.018632 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: 6.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -893.501148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.501148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.501148 (E_RNA) where: Base-Base interactions energy: -628.008 where: short stacking energy: -259.121 Base-Backbone interact. energy: -1.229 local terms energy: -264.264911 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -57.297 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -75.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -854.479116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.479116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.479116 (E_RNA) where: Base-Base interactions energy: -595.986 where: short stacking energy: -246.662 Base-Backbone interact. energy: -0.276 local terms energy: -258.216354 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -70.290 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: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -798.797276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.797276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.797276 (E_RNA) where: Base-Base interactions energy: -566.608 where: short stacking energy: -223.357 Base-Backbone interact. energy: -0.829 local terms energy: -231.360062 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -67.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -741.285530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.285530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.285530 (E_RNA) where: Base-Base interactions energy: -512.878 where: short stacking energy: -217.902 Base-Backbone interact. energy: -0.201 local terms energy: -228.206552 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -60.129 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: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -713.633351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.633351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.633351 (E_RNA) where: Base-Base interactions energy: -483.572 where: short stacking energy: -222.550 Base-Backbone interact. energy: -0.223 local terms energy: -229.838765 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -68.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -709.069343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.069343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.069343 (E_RNA) where: Base-Base interactions energy: -501.466 where: short stacking energy: -197.377 Base-Backbone interact. energy: 0.259 local terms energy: -207.862497 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -34.939 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: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -663.242751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.242751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.242751 (E_RNA) where: Base-Base interactions energy: -456.976 where: short stacking energy: -169.943 Base-Backbone interact. energy: -0.861 local terms energy: -205.405788 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -35.274 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: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -554.600487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.600487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.600487 (E_RNA) where: Base-Base interactions energy: -359.875 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.693 local terms energy: -194.032205 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -305.022815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.022815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.022815 (E_RNA) where: Base-Base interactions energy: -155.211 where: short stacking energy: -82.396 Base-Backbone interact. energy: -1.321 local terms energy: -148.491090 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -241.639544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.639544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.639544 (E_RNA) where: Base-Base interactions energy: -115.565 where: short stacking energy: -69.156 Base-Backbone interact. energy: -1.420 local terms energy: -124.654317 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -16.651 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -866.636940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.636940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.636940 (E_RNA) where: Base-Base interactions energy: -600.850 where: short stacking energy: -251.993 Base-Backbone interact. energy: -0.639 local terms energy: -265.147973 where: bonds (distance) C4'-P energy: -55.448 bonds (distance) P-C4' energy: -48.662 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -71.869 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: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -874.125536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.125536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.125536 (E_RNA) where: Base-Base interactions energy: -626.244 where: short stacking energy: -257.788 Base-Backbone interact. energy: 1.772 local terms energy: -249.652746 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -55.507 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -75.752 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: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -799.450688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.450688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.450688 (E_RNA) where: Base-Base interactions energy: -573.764 where: short stacking energy: -228.862 Base-Backbone interact. energy: 0.524 local terms energy: -226.210406 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -67.361 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: 364 Temperature: 1.050000 Total energy: -759.670806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.670806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.670806 (E_RNA) where: Base-Base interactions energy: -523.470 where: short stacking energy: -228.893 Base-Backbone interact. energy: 2.713 local terms energy: -238.914582 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -51.100 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -69.853 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: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -699.947531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.947531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.947531 (E_RNA) where: Base-Base interactions energy: -471.021 where: short stacking energy: -207.980 Base-Backbone interact. energy: -0.216 local terms energy: -228.710353 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -58.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -717.076912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.076912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.076912 (E_RNA) where: Base-Base interactions energy: -500.965 where: short stacking energy: -205.975 Base-Backbone interact. energy: -0.950 local terms energy: -215.161527 where: bonds (distance) C4'-P energy: -50.790 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -26.880 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: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -674.701119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.701119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.701119 (E_RNA) where: Base-Base interactions energy: -489.641 where: short stacking energy: -180.975 Base-Backbone interact. energy: -0.646 local terms energy: -184.414834 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -37.879 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: 364 Temperature: 1.250000 Total energy: -546.244141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.244141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.244141 (E_RNA) where: Base-Base interactions energy: -367.424 where: short stacking energy: -175.358 Base-Backbone interact. energy: -0.805 local terms energy: -178.015272 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -40.709 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: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -318.241026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.241026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.241026 (E_RNA) where: Base-Base interactions energy: -153.158 where: short stacking energy: -77.889 Base-Backbone interact. energy: -0.858 local terms energy: -164.225011 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -9.564 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: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -205.951364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.951364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.951364 (E_RNA) where: Base-Base interactions energy: -79.838 where: short stacking energy: -74.331 Base-Backbone interact. energy: -3.139 local terms energy: -122.974462 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: 2.052 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: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -877.072271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.072271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.072271 (E_RNA) where: Base-Base interactions energy: -613.828 where: short stacking energy: -267.034 Base-Backbone interact. energy: -0.907 local terms energy: -262.337627 where: bonds (distance) C4'-P energy: -50.480 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -75.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -821.034224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.034224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.034224 (E_RNA) where: Base-Base interactions energy: -569.123 where: short stacking energy: -237.397 Base-Backbone interact. energy: -1.184 local terms energy: -250.726501 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -72.519 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: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -855.314123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.314123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.314123 (E_RNA) where: Base-Base interactions energy: -613.904 where: short stacking energy: -243.515 Base-Backbone interact. energy: 6.961 local terms energy: -248.370407 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -75.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -758.952965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.952965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.952965 (E_RNA) where: Base-Base interactions energy: -524.733 where: short stacking energy: -242.699 Base-Backbone interact. energy: -0.743 local terms energy: -233.477798 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -66.802 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: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -707.255250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.255250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.255250 (E_RNA) where: Base-Base interactions energy: -483.415 where: short stacking energy: -209.173 Base-Backbone interact. energy: -1.407 local terms energy: -222.433756 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -58.182 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: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -703.680871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.680871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.680871 (E_RNA) where: Base-Base interactions energy: -506.412 where: short stacking energy: -202.250 Base-Backbone interact. energy: -0.775 local terms energy: -196.494350 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -56.857 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: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -696.328305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.328305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.328305 (E_RNA) where: Base-Base interactions energy: -489.182 where: short stacking energy: -185.792 Base-Backbone interact. energy: -1.211 local terms energy: -205.936001 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -53.042 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: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -532.262082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.262082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.262082 (E_RNA) where: Base-Base interactions energy: -341.471 where: short stacking energy: -156.232 Base-Backbone interact. energy: -1.943 local terms energy: -188.847284 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -33.910 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: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -375.068632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.068632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.068632 (E_RNA) where: Base-Base interactions energy: -216.998 where: short stacking energy: -99.001 Base-Backbone interact. energy: -0.540 local terms energy: -157.531326 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -11.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -212.154898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.154898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.154898 (E_RNA) where: Base-Base interactions energy: -79.821 where: short stacking energy: -69.734 Base-Backbone interact. energy: 3.909 local terms energy: -136.243174 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: 2.777 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: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -867.301009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.301009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.301009 (E_RNA) where: Base-Base interactions energy: -610.082 where: short stacking energy: -253.232 Base-Backbone interact. energy: 0.920 local terms energy: -258.138916 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -55.166 flat angles P-C4'-P energy: -41.552 tors. eta vs tors. theta energy: -72.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -818.694049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.694049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.694049 (E_RNA) where: Base-Base interactions energy: -570.237 where: short stacking energy: -240.738 Base-Backbone interact. energy: 2.535 local terms energy: -250.991794 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -42.238 tors. eta vs tors. theta energy: -71.939 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: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -853.822195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.822195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.822195 (E_RNA) where: Base-Base interactions energy: -602.055 where: short stacking energy: -248.537 Base-Backbone interact. energy: 4.969 local terms energy: -256.736781 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -51.649 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -79.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -751.015514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.015514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.015514 (E_RNA) where: Base-Base interactions energy: -529.272 where: short stacking energy: -241.551 Base-Backbone interact. energy: -1.034 local terms energy: -220.709150 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -54.019 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -62.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -703.168400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.168400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.168400 (E_RNA) where: Base-Base interactions energy: -488.371 where: short stacking energy: -206.067 Base-Backbone interact. energy: -0.540 local terms energy: -214.257518 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -31.683 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: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -708.274940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.274940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.274940 (E_RNA) where: Base-Base interactions energy: -481.833 where: short stacking energy: -219.952 Base-Backbone interact. energy: -0.824 local terms energy: -225.617115 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -66.959 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: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -702.443918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.443918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.443918 (E_RNA) where: Base-Base interactions energy: -504.532 where: short stacking energy: -202.343 Base-Backbone interact. energy: 0.447 local terms energy: -198.359721 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -55.568 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: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -534.126440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.126440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.126440 (E_RNA) where: Base-Base interactions energy: -334.182 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.488 local terms energy: -199.456258 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -32.978 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: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -392.918198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.918198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.918198 (E_RNA) where: Base-Base interactions energy: -212.610 where: short stacking energy: -106.888 Base-Backbone interact. energy: -0.447 local terms energy: -179.861184 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -17.321 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: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -217.677245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.677245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.677245 (E_RNA) where: Base-Base interactions energy: -97.867 where: short stacking energy: -80.666 Base-Backbone interact. energy: 0.430 local terms energy: -120.239864 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -872.481575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.481575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.481575 (E_RNA) where: Base-Base interactions energy: -611.156 where: short stacking energy: -257.827 Base-Backbone interact. energy: -0.373 local terms energy: -260.953009 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -51.436 flat angles C4'-P-C4' energy: -58.257 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -72.691 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: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -883.727737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.727737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.727737 (E_RNA) where: Base-Base interactions energy: -623.981 where: short stacking energy: -250.774 Base-Backbone interact. energy: 3.092 local terms energy: -262.838618 where: bonds (distance) C4'-P energy: -47.531 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -55.680 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -73.660 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: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -812.203923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.203923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.203923 (E_RNA) where: Base-Base interactions energy: -568.666 where: short stacking energy: -230.694 Base-Backbone interact. energy: 0.158 local terms energy: -243.695761 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -52.028 flat angles P-C4'-P energy: -40.865 tors. eta vs tors. theta energy: -69.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -750.899478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.899478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.899478 (E_RNA) where: Base-Base interactions energy: -516.840 where: short stacking energy: -224.275 Base-Backbone interact. energy: -0.697 local terms energy: -233.362532 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -62.654 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: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -689.301402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.301402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.301402 (E_RNA) where: Base-Base interactions energy: -477.649 where: short stacking energy: -203.070 Base-Backbone interact. energy: -0.601 local terms energy: -211.051560 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -50.756 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -47.742 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: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -690.882463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.882463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.882463 (E_RNA) where: Base-Base interactions energy: -473.229 where: short stacking energy: -195.865 Base-Backbone interact. energy: -0.224 local terms energy: -217.429766 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -50.757 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -67.061 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: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -708.746934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.746934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.746934 (E_RNA) where: Base-Base interactions energy: -506.313 where: short stacking energy: -200.327 Base-Backbone interact. energy: -0.748 local terms energy: -201.686739 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -49.463 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: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -514.215260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.215260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.215260 (E_RNA) where: Base-Base interactions energy: -338.720 where: short stacking energy: -165.589 Base-Backbone interact. energy: 1.428 local terms energy: -176.923139 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -29.774 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: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -375.354867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.354867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.354867 (E_RNA) where: Base-Base interactions energy: -216.535 where: short stacking energy: -104.623 Base-Backbone interact. energy: -0.712 local terms energy: -158.108052 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -14.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -202.466286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.466286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.466286 (E_RNA) where: Base-Base interactions energy: -72.796 where: short stacking energy: -54.656 Base-Backbone interact. energy: 3.612 local terms energy: -133.283133 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: 16.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -887.280914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.280914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.280914 (E_RNA) where: Base-Base interactions energy: -633.369 where: short stacking energy: -264.893 Base-Backbone interact. energy: -0.470 local terms energy: -253.442243 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -51.484 flat angles P-C4'-P energy: -39.891 tors. eta vs tors. theta energy: -75.209 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: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -852.260800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.260800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.260800 (E_RNA) where: Base-Base interactions energy: -603.994 where: short stacking energy: -247.803 Base-Backbone interact. energy: 0.685 local terms energy: -248.952031 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -76.785 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: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -771.652631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.652631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.652631 (E_RNA) where: Base-Base interactions energy: -539.109 where: short stacking energy: -238.419 Base-Backbone interact. energy: 0.094 local terms energy: -232.637551 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -70.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -769.839608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.839608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.839608 (E_RNA) where: Base-Base interactions energy: -547.099 where: short stacking energy: -219.847 Base-Backbone interact. energy: -0.902 local terms energy: -221.838402 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -54.214 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -57.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -721.538969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.538969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.538969 (E_RNA) where: Base-Base interactions energy: -486.570 where: short stacking energy: -228.230 Base-Backbone interact. energy: -0.166 local terms energy: -234.803593 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -54.870 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -70.327 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: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -683.681388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.681388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.681388 (E_RNA) where: Base-Base interactions energy: -483.130 where: short stacking energy: -196.332 Base-Backbone interact. energy: 3.381 local terms energy: -203.932551 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -686.362102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.362102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.362102 (E_RNA) where: Base-Base interactions energy: -498.895 where: short stacking energy: -196.867 Base-Backbone interact. energy: 0.867 local terms energy: -188.333660 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -41.219 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: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -541.104189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.104189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.104189 (E_RNA) where: Base-Base interactions energy: -346.900 where: short stacking energy: -153.237 Base-Backbone interact. energy: -1.014 local terms energy: -193.190599 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -48.104 flat angles P-C4'-P energy: -24.879 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: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -393.270053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.270053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.270053 (E_RNA) where: Base-Base interactions energy: -234.028 where: short stacking energy: -109.007 Base-Backbone interact. energy: -0.289 local terms energy: -158.952811 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -15.911 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: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -211.923269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.923269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.923269 (E_RNA) where: Base-Base interactions energy: -90.551 where: short stacking energy: -67.815 Base-Backbone interact. energy: -1.023 local terms energy: -120.349380 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -14.658 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: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -878.616416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.616416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.616416 (E_RNA) where: Base-Base interactions energy: -604.895 where: short stacking energy: -249.574 Base-Backbone interact. energy: -2.394 local terms energy: -271.327420 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -59.337 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: -73.956 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: 369 Temperature: 0.950000 Total energy: -843.549297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.549297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.549297 (E_RNA) where: Base-Base interactions energy: -595.846 where: short stacking energy: -247.246 Base-Backbone interact. energy: -0.667 local terms energy: -247.036189 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -66.272 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: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -761.340444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.340444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.340444 (E_RNA) where: Base-Base interactions energy: -531.212 where: short stacking energy: -227.977 Base-Backbone interact. energy: 0.094 local terms energy: -230.221815 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -64.261 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: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -751.904452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.904452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.904452 (E_RNA) where: Base-Base interactions energy: -520.209 where: short stacking energy: -239.699 Base-Backbone interact. energy: -0.085 local terms energy: -231.610337 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -64.384 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: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -774.437946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.437946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.437946 (E_RNA) where: Base-Base interactions energy: -545.875 where: short stacking energy: -235.500 Base-Backbone interact. energy: -0.312 local terms energy: -228.251299 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -69.062 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: 369 Temperature: 1.150000 Total energy: -697.533149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.533149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.533149 (E_RNA) where: Base-Base interactions energy: -483.668 where: short stacking energy: -195.797 Base-Backbone interact. energy: 0.180 local terms energy: -214.045273 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -52.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -712.041042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.041042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.041042 (E_RNA) where: Base-Base interactions energy: -494.528 where: short stacking energy: -202.349 Base-Backbone interact. energy: -0.360 local terms energy: -217.152363 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -60.283 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: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -553.209646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.209646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.209646 (E_RNA) where: Base-Base interactions energy: -374.604 where: short stacking energy: -167.159 Base-Backbone interact. energy: 1.008 local terms energy: -179.614020 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -414.450181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.450181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.450181 (E_RNA) where: Base-Base interactions energy: -255.080 where: short stacking energy: -137.147 Base-Backbone interact. energy: 1.106 local terms energy: -160.475778 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -200.135321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.135321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.135321 (E_RNA) where: Base-Base interactions energy: -79.853 where: short stacking energy: -76.165 Base-Backbone interact. energy: -1.129 local terms energy: -119.153660 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: 5.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -874.007964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.007964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.007964 (E_RNA) where: Base-Base interactions energy: -613.278 where: short stacking energy: -242.625 Base-Backbone interact. energy: -1.709 local terms energy: -259.020641 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -52.854 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -70.990 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: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -865.744615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.744615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.744615 (E_RNA) where: Base-Base interactions energy: -606.795 where: short stacking energy: -252.196 Base-Backbone interact. energy: -0.653 local terms energy: -258.296532 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -41.410 tors. eta vs tors. theta energy: -71.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -771.923647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.923647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.923647 (E_RNA) where: Base-Base interactions energy: -531.231 where: short stacking energy: -232.015 Base-Backbone interact. energy: -0.847 local terms energy: -239.845947 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -62.985 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: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -720.710944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.710944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.710944 (E_RNA) where: Base-Base interactions energy: -478.880 where: short stacking energy: -214.800 Base-Backbone interact. energy: 0.628 local terms energy: -242.458432 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -69.311 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: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -741.217144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.217144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.217144 (E_RNA) where: Base-Base interactions energy: -519.109 where: short stacking energy: -235.605 Base-Backbone interact. energy: 1.627 local terms energy: -223.735055 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -52.638 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -59.123 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: 370 Temperature: 1.150000 Total energy: -770.317723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.317723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.317723 (E_RNA) where: Base-Base interactions energy: -555.090 where: short stacking energy: -222.632 Base-Backbone interact. energy: -0.153 local terms energy: -215.074280 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -66.394 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: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -701.243267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.243267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.243267 (E_RNA) where: Base-Base interactions energy: -500.484 where: short stacking energy: -204.925 Base-Backbone interact. energy: -0.315 local terms energy: -200.443576 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -36.938 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -492.513131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.513131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.513131 (E_RNA) where: Base-Base interactions energy: -315.763 where: short stacking energy: -145.116 Base-Backbone interact. energy: 0.642 local terms energy: -177.391755 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -31.382 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: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -380.980067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.980067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.980067 (E_RNA) where: Base-Base interactions energy: -229.780 where: short stacking energy: -109.920 Base-Backbone interact. energy: -0.869 local terms energy: -150.331921 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -15.775 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: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -220.034544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.034544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.034544 (E_RNA) where: Base-Base interactions energy: -86.427 where: short stacking energy: -73.998 Base-Backbone interact. energy: 0.410 local terms energy: -134.017579 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: 0.174 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: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -873.770454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.770454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.770454 (E_RNA) where: Base-Base interactions energy: -622.553 where: short stacking energy: -250.420 Base-Backbone interact. energy: 0.785 local terms energy: -252.002056 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -54.017 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -72.243 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: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -864.799133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.799133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.799133 (E_RNA) where: Base-Base interactions energy: -605.667 where: short stacking energy: -239.250 Base-Backbone interact. energy: -0.857 local terms energy: -258.274444 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -55.991 flat angles P-C4'-P energy: -40.274 tors. eta vs tors. theta energy: -73.407 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: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -792.553389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.553389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.553389 (E_RNA) where: Base-Base interactions energy: -542.392 where: short stacking energy: -239.436 Base-Backbone interact. energy: -0.837 local terms energy: -249.324654 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -55.181 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -63.258 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: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -732.080710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.080710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.080710 (E_RNA) where: Base-Base interactions energy: -489.103 where: short stacking energy: -220.122 Base-Backbone interact. energy: -0.922 local terms energy: -242.055613 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -55.623 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -70.041 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: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -739.449103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.449103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.449103 (E_RNA) where: Base-Base interactions energy: -516.275 where: short stacking energy: -214.546 Base-Backbone interact. energy: -0.470 local terms energy: -222.704347 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -52.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -742.093291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.093291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.093291 (E_RNA) where: Base-Base interactions energy: -528.401 where: short stacking energy: -221.743 Base-Backbone interact. energy: -1.497 local terms energy: -212.195529 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -62.942 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: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -697.197684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.197684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.197684 (E_RNA) where: Base-Base interactions energy: -483.008 where: short stacking energy: -207.572 Base-Backbone interact. energy: -0.810 local terms energy: -213.379983 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -55.399 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: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -520.909262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.909262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.909262 (E_RNA) where: Base-Base interactions energy: -329.773 where: short stacking energy: -147.422 Base-Backbone interact. energy: -1.650 local terms energy: -189.486367 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -39.829 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: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -393.566168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.566168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.566168 (E_RNA) where: Base-Base interactions energy: -239.103 where: short stacking energy: -123.100 Base-Backbone interact. energy: 1.182 local terms energy: -155.644925 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -198.804471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.804471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.804471 (E_RNA) where: Base-Base interactions energy: -57.705 where: short stacking energy: -45.984 Base-Backbone interact. energy: 2.046 local terms energy: -143.144947 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: 15.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -888.570963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.570963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.570963 (E_RNA) where: Base-Base interactions energy: -628.115 where: short stacking energy: -262.664 Base-Backbone interact. energy: -1.650 local terms energy: -258.805169 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -38.536 tors. eta vs tors. theta energy: -71.017 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: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -882.515489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.515489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.515489 (E_RNA) where: Base-Base interactions energy: -627.061 where: short stacking energy: -254.347 Base-Backbone interact. energy: -0.034 local terms energy: -255.420568 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -53.917 flat angles P-C4'-P energy: -42.129 tors. eta vs tors. theta energy: -71.188 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: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -780.276381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.276381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.276381 (E_RNA) where: Base-Base interactions energy: -544.686 where: short stacking energy: -244.818 Base-Backbone interact. energy: -0.481 local terms energy: -235.109640 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -49.937 flat angles P-C4'-P energy: -39.673 tors. eta vs tors. theta energy: -69.813 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: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -750.577607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.577607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.577607 (E_RNA) where: Base-Base interactions energy: -523.427 where: short stacking energy: -248.615 Base-Backbone interact. energy: -0.308 local terms energy: -226.842809 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -70.192 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: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -748.339304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.339304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.339304 (E_RNA) where: Base-Base interactions energy: -527.758 where: short stacking energy: -221.511 Base-Backbone interact. energy: -1.601 local terms energy: -218.980117 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -61.557 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: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -717.539330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.539330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.539330 (E_RNA) where: Base-Base interactions energy: -498.892 where: short stacking energy: -196.163 Base-Backbone interact. energy: -0.249 local terms energy: -218.398418 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -38.136 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -715.360556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.360556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.360556 (E_RNA) where: Base-Base interactions energy: -507.969 where: short stacking energy: -203.636 Base-Backbone interact. energy: -0.220 local terms energy: -207.170726 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -28.221 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: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -515.706424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.706424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.706424 (E_RNA) where: Base-Base interactions energy: -351.080 where: short stacking energy: -169.885 Base-Backbone interact. energy: 0.687 local terms energy: -165.313363 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -40.506 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: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -387.268182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.268182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.268182 (E_RNA) where: Base-Base interactions energy: -217.830 where: short stacking energy: -107.720 Base-Backbone interact. energy: 0.465 local terms energy: -169.902978 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -15.687 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: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -230.098139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.098139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.098139 (E_RNA) where: Base-Base interactions energy: -98.627 where: short stacking energy: -63.684 Base-Backbone interact. energy: -1.759 local terms energy: -129.711802 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -3.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -875.342360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.342360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.342360 (E_RNA) where: Base-Base interactions energy: -618.450 where: short stacking energy: -256.801 Base-Backbone interact. energy: -0.176 local terms energy: -256.715798 where: bonds (distance) C4'-P energy: -53.259 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -70.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -898.050381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.050381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.050381 (E_RNA) where: Base-Base interactions energy: -627.493 where: short stacking energy: -260.288 Base-Backbone interact. energy: 0.120 local terms energy: -270.677512 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -56.017 flat angles P-C4'-P energy: -41.062 tors. eta vs tors. theta energy: -78.618 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: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -774.848352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.848352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.848352 (E_RNA) where: Base-Base interactions energy: -532.930 where: short stacking energy: -232.452 Base-Backbone interact. energy: 0.412 local terms energy: -242.330589 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -63.737 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: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -764.566829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.566829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.566829 (E_RNA) where: Base-Base interactions energy: -531.069 where: short stacking energy: -218.362 Base-Backbone interact. energy: -1.378 local terms energy: -232.120505 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -60.887 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: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -720.707488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.707488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.707488 (E_RNA) where: Base-Base interactions energy: -489.985 where: short stacking energy: -227.562 Base-Backbone interact. energy: -0.390 local terms energy: -230.332489 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -64.540 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: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -718.080446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.080446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.080446 (E_RNA) where: Base-Base interactions energy: -517.204 where: short stacking energy: -215.316 Base-Backbone interact. energy: 0.389 local terms energy: -201.265640 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -54.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -703.173515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.173515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.173515 (E_RNA) where: Base-Base interactions energy: -495.421 where: short stacking energy: -224.871 Base-Backbone interact. energy: -0.276 local terms energy: -207.477019 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -57.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -523.008353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.008353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.008353 (E_RNA) where: Base-Base interactions energy: -341.817 where: short stacking energy: -146.983 Base-Backbone interact. energy: 0.011 local terms energy: -181.202800 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -36.714 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: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -391.621230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.621230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.621230 (E_RNA) where: Base-Base interactions energy: -227.235 where: short stacking energy: -119.758 Base-Backbone interact. energy: -0.300 local terms energy: -164.086347 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -21.770 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: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -270.480582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.480582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.480582 (E_RNA) where: Base-Base interactions energy: -131.964 where: short stacking energy: -85.920 Base-Backbone interact. energy: 1.339 local terms energy: -139.855172 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -10.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -893.003561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.003561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.003561 (E_RNA) where: Base-Base interactions energy: -631.492 where: short stacking energy: -258.155 Base-Backbone interact. energy: -1.527 local terms energy: -259.984069 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -56.712 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -77.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -849.022905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.022905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.022905 (E_RNA) where: Base-Base interactions energy: -600.610 where: short stacking energy: -249.084 Base-Backbone interact. energy: 1.197 local terms energy: -249.609918 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -68.795 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: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -772.724349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.724349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.724349 (E_RNA) where: Base-Base interactions energy: -538.250 where: short stacking energy: -214.032 Base-Backbone interact. energy: -0.533 local terms energy: -233.941933 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -56.668 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: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -762.297814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.297814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.297814 (E_RNA) where: Base-Base interactions energy: -540.010 where: short stacking energy: -227.339 Base-Backbone interact. energy: -0.109 local terms energy: -222.179356 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -60.855 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: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -707.027232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.027232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.027232 (E_RNA) where: Base-Base interactions energy: -478.043 where: short stacking energy: -209.051 Base-Backbone interact. energy: -1.691 local terms energy: -227.293548 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -54.815 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -61.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -723.136509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.136509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.136509 (E_RNA) where: Base-Base interactions energy: -515.286 where: short stacking energy: -211.960 Base-Backbone interact. energy: -0.824 local terms energy: -207.025727 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -56.979 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: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -668.769577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.769577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.769577 (E_RNA) where: Base-Base interactions energy: -467.045 where: short stacking energy: -194.894 Base-Backbone interact. energy: -1.269 local terms energy: -200.455150 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -45.975 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: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -503.880113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.880113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.880113 (E_RNA) where: Base-Base interactions energy: -310.335 where: short stacking energy: -150.080 Base-Backbone interact. energy: 0.275 local terms energy: -193.820781 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -29.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -382.281235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.281235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.281235 (E_RNA) where: Base-Base interactions energy: -228.752 where: short stacking energy: -125.595 Base-Backbone interact. energy: -0.043 local terms energy: -153.485407 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -21.565 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: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -218.257253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.257253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.257253 (E_RNA) where: Base-Base interactions energy: -74.349 where: short stacking energy: -56.383 Base-Backbone interact. energy: -1.171 local terms energy: -142.737429 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: 5.986 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: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -890.328284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.328284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.328284 (E_RNA) where: Base-Base interactions energy: -620.525 where: short stacking energy: -254.340 Base-Backbone interact. energy: -0.175 local terms energy: -269.628685 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -45.149 tors. eta vs tors. theta energy: -76.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -859.693970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.693970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.693970 (E_RNA) where: Base-Base interactions energy: -598.299 where: short stacking energy: -252.152 Base-Backbone interact. energy: -0.383 local terms energy: -261.012415 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -72.944 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: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -783.270873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.270873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.270873 (E_RNA) where: Base-Base interactions energy: -540.767 where: short stacking energy: -217.744 Base-Backbone interact. energy: -0.843 local terms energy: -241.661182 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -69.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -720.227763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.227763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.227763 (E_RNA) where: Base-Base interactions energy: -498.532 where: short stacking energy: -214.478 Base-Backbone interact. energy: -1.002 local terms energy: -220.693369 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -59.614 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: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -734.610508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.610508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.610508 (E_RNA) where: Base-Base interactions energy: -508.748 where: short stacking energy: -218.764 Base-Backbone interact. energy: -1.038 local terms energy: -224.824347 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -57.788 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: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -749.310284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.310284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.310284 (E_RNA) where: Base-Base interactions energy: -544.920 where: short stacking energy: -218.633 Base-Backbone interact. energy: -0.614 local terms energy: -203.776112 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -55.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -667.074553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.074553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.074553 (E_RNA) where: Base-Base interactions energy: -464.611 where: short stacking energy: -180.409 Base-Backbone interact. energy: -1.041 local terms energy: -201.422402 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -45.809 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: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -536.650489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.650489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.650489 (E_RNA) where: Base-Base interactions energy: -335.908 where: short stacking energy: -148.763 Base-Backbone interact. energy: -0.063 local terms energy: -200.679293 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -32.603 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: 375 Temperature: 1.300000 Total energy: -383.036642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.036642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.036642 (E_RNA) where: Base-Base interactions energy: -228.440 where: short stacking energy: -115.245 Base-Backbone interact. energy: 1.509 local terms energy: -156.105771 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -16.936 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: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -201.726392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.726392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.726392 (E_RNA) where: Base-Base interactions energy: -64.880 where: short stacking energy: -52.706 Base-Backbone interact. energy: -1.824 local terms energy: -135.022916 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: 5.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -889.993843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.993843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.993843 (E_RNA) where: Base-Base interactions energy: -627.028 where: short stacking energy: -247.047 Base-Backbone interact. energy: -0.493 local terms energy: -262.473434 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -75.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -861.078570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.078570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.078570 (E_RNA) where: Base-Base interactions energy: -608.897 where: short stacking energy: -252.269 Base-Backbone interact. energy: -0.872 local terms energy: -251.309103 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -74.335 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: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -790.244207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.244207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.244207 (E_RNA) where: Base-Base interactions energy: -550.259 where: short stacking energy: -221.138 Base-Backbone interact. energy: -0.858 local terms energy: -239.126719 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -67.458 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: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -717.383602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.383602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.383602 (E_RNA) where: Base-Base interactions energy: -492.016 where: short stacking energy: -222.034 Base-Backbone interact. energy: -0.266 local terms energy: -225.100861 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -62.433 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: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -774.325238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.325238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.325238 (E_RNA) where: Base-Base interactions energy: -558.988 where: short stacking energy: -234.204 Base-Backbone interact. energy: -0.211 local terms energy: -215.125751 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -66.247 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: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -726.355216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.355216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.355216 (E_RNA) where: Base-Base interactions energy: -502.876 where: short stacking energy: -212.714 Base-Backbone interact. energy: -0.294 local terms energy: -223.185007 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -38.123 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: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -665.329722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.329722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.329722 (E_RNA) where: Base-Base interactions energy: -468.077 where: short stacking energy: -197.680 Base-Backbone interact. energy: -0.522 local terms energy: -196.730161 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -45.009 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: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -555.279295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.279295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.279295 (E_RNA) where: Base-Base interactions energy: -367.648 where: short stacking energy: -167.825 Base-Backbone interact. energy: -0.727 local terms energy: -186.904455 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -385.323029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.323029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.323029 (E_RNA) where: Base-Base interactions energy: -216.107 where: short stacking energy: -104.128 Base-Backbone interact. energy: 0.602 local terms energy: -169.818840 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -17.859 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: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -216.326284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.326284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.326284 (E_RNA) where: Base-Base interactions energy: -76.495 where: short stacking energy: -60.583 Base-Backbone interact. energy: -0.484 local terms energy: -139.347266 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: 10.190 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: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -892.044737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.044737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.044737 (E_RNA) where: Base-Base interactions energy: -631.060 where: short stacking energy: -246.699 Base-Backbone interact. energy: 0.488 local terms energy: -261.472800 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -75.109 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: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -864.000107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.000107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.000107 (E_RNA) where: Base-Base interactions energy: -613.945 where: short stacking energy: -258.318 Base-Backbone interact. energy: 0.521 local terms energy: -250.576590 where: bonds (distance) C4'-P energy: -42.266 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -74.334 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: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -812.685491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.685491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.685491 (E_RNA) where: Base-Base interactions energy: -572.806 where: short stacking energy: -234.168 Base-Backbone interact. energy: -1.262 local terms energy: -238.617831 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -68.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -776.721020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.721020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.721020 (E_RNA) where: Base-Base interactions energy: -546.976 where: short stacking energy: -214.134 Base-Backbone interact. energy: -0.467 local terms energy: -229.278467 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -40.607 tors. eta vs tors. theta energy: -58.788 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: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -742.230698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.230698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.230698 (E_RNA) where: Base-Base interactions energy: -513.524 where: short stacking energy: -223.419 Base-Backbone interact. energy: -0.533 local terms energy: -228.173423 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -66.738 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: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -697.522619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.522619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.522619 (E_RNA) where: Base-Base interactions energy: -484.585 where: short stacking energy: -197.397 Base-Backbone interact. energy: 0.494 local terms energy: -213.431266 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -47.271 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: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -707.799590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.799590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.799590 (E_RNA) where: Base-Base interactions energy: -482.497 where: short stacking energy: -199.150 Base-Backbone interact. energy: -0.617 local terms energy: -224.685931 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -54.604 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: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -518.835233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.835233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.835233 (E_RNA) where: Base-Base interactions energy: -341.110 where: short stacking energy: -142.150 Base-Backbone interact. energy: -0.417 local terms energy: -177.308044 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -27.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -385.466046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.466046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.466046 (E_RNA) where: Base-Base interactions energy: -217.340 where: short stacking energy: -104.948 Base-Backbone interact. energy: 0.276 local terms energy: -168.402284 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -34.426 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: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -206.366739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.366739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.366739 (E_RNA) where: Base-Base interactions energy: -80.459 where: short stacking energy: -70.721 Base-Backbone interact. energy: -0.026 local terms energy: -125.882289 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -872.600081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.600081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.600081 (E_RNA) where: Base-Base interactions energy: -619.252 where: short stacking energy: -263.849 Base-Backbone interact. energy: -2.311 local terms energy: -251.036472 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -53.475 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -77.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -876.439989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.439989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.439989 (E_RNA) where: Base-Base interactions energy: -620.768 where: short stacking energy: -263.082 Base-Backbone interact. energy: 0.036 local terms energy: -255.707340 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -51.126 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -77.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -804.296044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.296044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.296044 (E_RNA) where: Base-Base interactions energy: -561.384 where: short stacking energy: -244.642 Base-Backbone interact. energy: -2.180 local terms energy: -240.732823 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -73.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -763.676021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.676021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.676021 (E_RNA) where: Base-Base interactions energy: -549.471 where: short stacking energy: -206.570 Base-Backbone interact. energy: -0.251 local terms energy: -213.954519 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -49.222 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: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -704.461460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.461460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.461460 (E_RNA) where: Base-Base interactions energy: -486.783 where: short stacking energy: -195.170 Base-Backbone interact. energy: 0.991 local terms energy: -218.669711 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -54.505 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: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -703.678654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.678654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.678654 (E_RNA) where: Base-Base interactions energy: -469.295 where: short stacking energy: -204.221 Base-Backbone interact. energy: 0.310 local terms energy: -234.693903 where: bonds (distance) C4'-P energy: -50.035 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -65.652 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: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -705.419841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.419841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.419841 (E_RNA) where: Base-Base interactions energy: -496.619 where: short stacking energy: -203.567 Base-Backbone interact. energy: 1.940 local terms energy: -210.740096 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -53.721 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: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -529.385419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.385419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.385419 (E_RNA) where: Base-Base interactions energy: -342.417 where: short stacking energy: -131.302 Base-Backbone interact. energy: -1.373 local terms energy: -185.595217 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -30.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -382.543149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.543149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.543149 (E_RNA) where: Base-Base interactions energy: -223.812 where: short stacking energy: -114.668 Base-Backbone interact. energy: -0.470 local terms energy: -158.261324 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -19.791 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: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -213.208726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.208726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.208726 (E_RNA) where: Base-Base interactions energy: -75.247 where: short stacking energy: -69.633 Base-Backbone interact. energy: -0.568 local terms energy: -137.394490 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: 0.277 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: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -871.940651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.940651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.940651 (E_RNA) where: Base-Base interactions energy: -614.396 where: short stacking energy: -257.899 Base-Backbone interact. energy: -0.562 local terms energy: -256.982441 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -53.915 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -77.810 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: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -903.163318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.163318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.163318 (E_RNA) where: Base-Base interactions energy: -632.063 where: short stacking energy: -257.466 Base-Backbone interact. energy: -1.350 local terms energy: -269.749835 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -59.242 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -73.965 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: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -795.718454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.718454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.718454 (E_RNA) where: Base-Base interactions energy: -550.262 where: short stacking energy: -230.033 Base-Backbone interact. energy: -0.912 local terms energy: -244.544611 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -69.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -729.560291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.560291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.560291 (E_RNA) where: Base-Base interactions energy: -508.444 where: short stacking energy: -208.361 Base-Backbone interact. energy: -1.576 local terms energy: -219.540015 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -54.151 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: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -723.292024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.292024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.292024 (E_RNA) where: Base-Base interactions energy: -512.403 where: short stacking energy: -210.900 Base-Backbone interact. energy: -1.418 local terms energy: -209.471104 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -59.138 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: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -716.560499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.560499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.560499 (E_RNA) where: Base-Base interactions energy: -517.389 where: short stacking energy: -201.915 Base-Backbone interact. energy: -1.405 local terms energy: -197.766585 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -52.055 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: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -654.329226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.329226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.329226 (E_RNA) where: Base-Base interactions energy: -441.047 where: short stacking energy: -200.641 Base-Backbone interact. energy: -0.869 local terms energy: -212.412767 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -56.131 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: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -574.026766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.026766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.026766 (E_RNA) where: Base-Base interactions energy: -361.937 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.370 local terms energy: -211.719358 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -44.710 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: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -390.865686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.865686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.865686 (E_RNA) where: Base-Base interactions energy: -233.050 where: short stacking energy: -109.320 Base-Backbone interact. energy: -1.240 local terms energy: -156.576445 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -25.012 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: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -219.827481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.827481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.827481 (E_RNA) where: Base-Base interactions energy: -93.534 where: short stacking energy: -74.946 Base-Backbone interact. energy: -0.961 local terms energy: -125.331571 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -15.188 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: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -895.991137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.991137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.991137 (E_RNA) where: Base-Base interactions energy: -639.581 where: short stacking energy: -259.834 Base-Backbone interact. energy: -0.507 local terms energy: -255.902910 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -55.238 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -73.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -868.367478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.367478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.367478 (E_RNA) where: Base-Base interactions energy: -603.110 where: short stacking energy: -255.133 Base-Backbone interact. energy: -0.971 local terms energy: -264.286494 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -52.754 flat angles C4'-P-C4' energy: -55.156 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -73.787 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: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -802.855326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.855326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.855326 (E_RNA) where: Base-Base interactions energy: -568.091 where: short stacking energy: -244.550 Base-Backbone interact. energy: 1.166 local terms energy: -235.929834 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -55.571 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -70.076 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: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -738.317635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.317635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.317635 (E_RNA) where: Base-Base interactions energy: -524.004 where: short stacking energy: -218.394 Base-Backbone interact. energy: -1.562 local terms energy: -212.750984 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -31.373 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -747.574884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.574884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.574884 (E_RNA) where: Base-Base interactions energy: -520.164 where: short stacking energy: -225.867 Base-Backbone interact. energy: -0.150 local terms energy: -227.260635 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -63.640 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: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -735.502849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.502849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.502849 (E_RNA) where: Base-Base interactions energy: -511.973 where: short stacking energy: -211.498 Base-Backbone interact. energy: -1.819 local terms energy: -221.710240 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -53.145 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: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -671.525761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.525761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.525761 (E_RNA) where: Base-Base interactions energy: -463.765 where: short stacking energy: -183.853 Base-Backbone interact. energy: -0.011 local terms energy: -207.749731 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -58.291 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: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -545.770639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.770639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.770639 (E_RNA) where: Base-Base interactions energy: -361.957 where: short stacking energy: -156.078 Base-Backbone interact. energy: -2.274 local terms energy: -181.539338 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -404.397444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.397444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.397444 (E_RNA) where: Base-Base interactions energy: -256.792 where: short stacking energy: -127.862 Base-Backbone interact. energy: -2.535 local terms energy: -145.070171 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -20.327 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: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -245.057068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.057068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.057068 (E_RNA) where: Base-Base interactions energy: -105.347 where: short stacking energy: -75.238 Base-Backbone interact. energy: 0.108 local terms energy: -139.818950 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: 2.827 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: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -883.539597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.539597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.539597 (E_RNA) where: Base-Base interactions energy: -636.854 where: short stacking energy: -249.647 Base-Backbone interact. energy: -0.756 local terms energy: -245.929485 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -52.361 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -74.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -851.387608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.387608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.387608 (E_RNA) where: Base-Base interactions energy: -600.631 where: short stacking energy: -245.241 Base-Backbone interact. energy: -0.391 local terms energy: -250.365762 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -70.868 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: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -809.894302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.894302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.894302 (E_RNA) where: Base-Base interactions energy: -571.634 where: short stacking energy: -215.507 Base-Backbone interact. energy: -0.984 local terms energy: -237.276485 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -67.391 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: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -759.559210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.559210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.559210 (E_RNA) where: Base-Base interactions energy: -528.093 where: short stacking energy: -215.490 Base-Backbone interact. energy: -0.497 local terms energy: -230.969457 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -59.648 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: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -743.439881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.439881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.439881 (E_RNA) where: Base-Base interactions energy: -533.776 where: short stacking energy: -228.779 Base-Backbone interact. energy: -0.269 local terms energy: -209.395102 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -67.008 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: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -710.237165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.237165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.237165 (E_RNA) where: Base-Base interactions energy: -485.826 where: short stacking energy: -204.285 Base-Backbone interact. energy: -0.729 local terms energy: -223.682465 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -50.628 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -59.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -697.469708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.469708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.469708 (E_RNA) where: Base-Base interactions energy: -503.128 where: short stacking energy: -190.108 Base-Backbone interact. energy: -1.316 local terms energy: -193.025304 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -50.596 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: 381 Temperature: 1.250000 Total energy: -542.667927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.667927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.667927 (E_RNA) where: Base-Base interactions energy: -368.372 where: short stacking energy: -163.625 Base-Backbone interact. energy: -1.871 local terms energy: -172.425059 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -39.696 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: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -392.231573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.231573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.231573 (E_RNA) where: Base-Base interactions energy: -231.910 where: short stacking energy: -94.788 Base-Backbone interact. energy: 0.400 local terms energy: -160.721153 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -18.125 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: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -276.034602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.034602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.034602 (E_RNA) where: Base-Base interactions energy: -141.886 where: short stacking energy: -83.327 Base-Backbone interact. energy: 4.111 local terms energy: -138.260016 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: 1.967 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: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -876.309903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.309903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.309903 (E_RNA) where: Base-Base interactions energy: -607.578 where: short stacking energy: -257.500 Base-Backbone interact. energy: -0.998 local terms energy: -267.733815 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -74.166 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: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -890.378130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.378130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.378130 (E_RNA) where: Base-Base interactions energy: -645.087 where: short stacking energy: -261.058 Base-Backbone interact. energy: 3.230 local terms energy: -248.521499 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -73.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -767.781286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.781286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.781286 (E_RNA) where: Base-Base interactions energy: -531.292 where: short stacking energy: -233.800 Base-Backbone interact. energy: -3.051 local terms energy: -233.438479 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -52.302 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -58.869 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: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -780.011871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.011871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.011871 (E_RNA) where: Base-Base interactions energy: -531.584 where: short stacking energy: -231.389 Base-Backbone interact. energy: -0.647 local terms energy: -247.780690 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -71.058 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: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -732.559747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.559747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.559747 (E_RNA) where: Base-Base interactions energy: -483.792 where: short stacking energy: -219.507 Base-Backbone interact. energy: -1.684 local terms energy: -247.083872 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -70.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -726.379755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.379755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.379755 (E_RNA) where: Base-Base interactions energy: -512.723 where: short stacking energy: -228.317 Base-Backbone interact. energy: -0.510 local terms energy: -213.146603 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -53.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -702.672237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.672237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.672237 (E_RNA) where: Base-Base interactions energy: -484.696 where: short stacking energy: -194.458 Base-Backbone interact. energy: -0.142 local terms energy: -217.834163 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -56.737 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: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -523.165481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.165481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.165481 (E_RNA) where: Base-Base interactions energy: -351.605 where: short stacking energy: -156.509 Base-Backbone interact. energy: 0.392 local terms energy: -171.952229 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -381.985615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.985615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.985615 (E_RNA) where: Base-Base interactions energy: -218.358 where: short stacking energy: -98.884 Base-Backbone interact. energy: 0.063 local terms energy: -163.690309 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -8.563 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: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -219.398081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.398081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.398081 (E_RNA) where: Base-Base interactions energy: -102.049 where: short stacking energy: -57.638 Base-Backbone interact. energy: -2.288 local terms energy: -115.061076 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: 9.706 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: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -866.895332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.895332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.895332 (E_RNA) where: Base-Base interactions energy: -604.983 where: short stacking energy: -257.946 Base-Backbone interact. energy: -0.491 local terms energy: -261.421252 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -75.109 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: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -884.000012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.000012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.000012 (E_RNA) where: Base-Base interactions energy: -628.423 where: short stacking energy: -254.437 Base-Backbone interact. energy: -0.999 local terms energy: -254.578151 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -55.550 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -72.516 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: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -762.642471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.642471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.642471 (E_RNA) where: Base-Base interactions energy: -523.960 where: short stacking energy: -221.032 Base-Backbone interact. energy: -0.076 local terms energy: -238.606770 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -58.114 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: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -775.972377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.972377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.972377 (E_RNA) where: Base-Base interactions energy: -541.287 where: short stacking energy: -222.570 Base-Backbone interact. energy: 0.023 local terms energy: -234.708439 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -69.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -712.010098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.010098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.010098 (E_RNA) where: Base-Base interactions energy: -476.181 where: short stacking energy: -223.325 Base-Backbone interact. energy: -0.468 local terms energy: -235.361436 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -70.649 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: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -715.598326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.598326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.598326 (E_RNA) where: Base-Base interactions energy: -502.146 where: short stacking energy: -208.685 Base-Backbone interact. energy: 3.374 local terms energy: -216.826387 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -58.993 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: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -680.642386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.642386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.642386 (E_RNA) where: Base-Base interactions energy: -475.021 where: short stacking energy: -193.783 Base-Backbone interact. energy: -0.392 local terms energy: -205.229168 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -54.449 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: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -520.210541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.210541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.210541 (E_RNA) where: Base-Base interactions energy: -341.207 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.922 local terms energy: -178.081728 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -39.727 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: 383 Temperature: 1.300000 Total energy: -369.575983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.575983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.575983 (E_RNA) where: Base-Base interactions energy: -213.018 where: short stacking energy: -105.077 Base-Backbone interact. energy: 2.582 local terms energy: -159.139046 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -13.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -200.517558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.517558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.517558 (E_RNA) where: Base-Base interactions energy: -68.360 where: short stacking energy: -54.657 Base-Backbone interact. energy: -1.357 local terms energy: -130.800357 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: 4.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -898.015423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.015423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.015423 (E_RNA) where: Base-Base interactions energy: -638.533 where: short stacking energy: -251.519 Base-Backbone interact. energy: -1.595 local terms energy: -257.887516 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -55.749 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -71.983 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: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -856.532082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.532082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.532082 (E_RNA) where: Base-Base interactions energy: -605.731 where: short stacking energy: -262.081 Base-Backbone interact. energy: -1.123 local terms energy: -249.678015 where: bonds (distance) C4'-P energy: -50.956 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -52.491 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -73.654 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: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -793.714776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.714776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.714776 (E_RNA) where: Base-Base interactions energy: -564.659 where: short stacking energy: -227.221 Base-Backbone interact. energy: -1.488 local terms energy: -227.568024 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -52.666 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -65.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -750.858427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.858427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.858427 (E_RNA) where: Base-Base interactions energy: -518.596 where: short stacking energy: -213.235 Base-Backbone interact. energy: 0.029 local terms energy: -232.291322 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -52.601 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -53.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -737.715723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.715723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.715723 (E_RNA) where: Base-Base interactions energy: -491.112 where: short stacking energy: -227.066 Base-Backbone interact. energy: -0.874 local terms energy: -245.729524 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -69.967 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: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -706.572411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.572411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.572411 (E_RNA) where: Base-Base interactions energy: -496.135 where: short stacking energy: -199.899 Base-Backbone interact. energy: -1.058 local terms energy: -209.378961 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -56.462 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: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -565.841718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.841718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.841718 (E_RNA) where: Base-Base interactions energy: -377.971 where: short stacking energy: -161.065 Base-Backbone interact. energy: -1.576 local terms energy: -186.294576 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -39.550 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: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -669.636659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.636659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.636659 (E_RNA) where: Base-Base interactions energy: -484.641 where: short stacking energy: -188.234 Base-Backbone interact. energy: -1.045 local terms energy: -183.950724 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -45.473 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: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -439.589220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.589220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.589220 (E_RNA) where: Base-Base interactions energy: -283.997 where: short stacking energy: -114.549 Base-Backbone interact. energy: -0.784 local terms energy: -154.808130 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -18.918 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: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -194.973673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.973673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.973673 (E_RNA) where: Base-Base interactions energy: -59.529 where: short stacking energy: -58.432 Base-Backbone interact. energy: -1.868 local terms energy: -133.576627 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: 3.406 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: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -891.753183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.753183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.753183 (E_RNA) where: Base-Base interactions energy: -643.193 where: short stacking energy: -262.881 Base-Backbone interact. energy: -2.978 local terms energy: -245.582569 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -70.525 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: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -843.090422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.090422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.090422 (E_RNA) where: Base-Base interactions energy: -594.351 where: short stacking energy: -253.809 Base-Backbone interact. energy: -0.261 local terms energy: -248.478782 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -68.593 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: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -797.644513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.644513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.644513 (E_RNA) where: Base-Base interactions energy: -562.564 where: short stacking energy: -236.689 Base-Backbone interact. energy: -0.424 local terms energy: -234.656059 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -55.150 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -64.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -751.677108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.677108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.677108 (E_RNA) where: Base-Base interactions energy: -515.789 where: short stacking energy: -222.512 Base-Backbone interact. energy: -0.710 local terms energy: -235.178174 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -64.654 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: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -732.219647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.219647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.219647 (E_RNA) where: Base-Base interactions energy: -510.544 where: short stacking energy: -218.489 Base-Backbone interact. energy: -0.927 local terms energy: -220.748746 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -50.207 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -56.231 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: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -739.948011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.948011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.948011 (E_RNA) where: Base-Base interactions energy: -515.123 where: short stacking energy: -215.076 Base-Backbone interact. energy: -0.715 local terms energy: -224.110707 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -61.778 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: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -554.564255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.564255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.564255 (E_RNA) where: Base-Base interactions energy: -354.825 where: short stacking energy: -156.402 Base-Backbone interact. energy: -1.796 local terms energy: -197.944144 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -45.838 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: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -680.164069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.164069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.164069 (E_RNA) where: Base-Base interactions energy: -483.654 where: short stacking energy: -183.676 Base-Backbone interact. energy: -1.489 local terms energy: -195.020850 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -409.784088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.784088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.784088 (E_RNA) where: Base-Base interactions energy: -259.121 where: short stacking energy: -101.434 Base-Backbone interact. energy: 1.246 local terms energy: -151.909699 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -8.252 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: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -199.206541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.206541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.206541 (E_RNA) where: Base-Base interactions energy: -103.174 where: short stacking energy: -72.196 Base-Backbone interact. energy: -0.843 local terms energy: -95.189776 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: 10.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -855.053999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.053999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.053999 (E_RNA) where: Base-Base interactions energy: -605.616 where: short stacking energy: -255.080 Base-Backbone interact. energy: -0.789 local terms energy: -248.649165 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -52.061 flat angles P-C4'-P energy: -39.801 tors. eta vs tors. theta energy: -71.047 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: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -872.912921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.912921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.912921 (E_RNA) where: Base-Base interactions energy: -610.743 where: short stacking energy: -249.271 Base-Backbone interact. energy: 0.335 local terms energy: -262.505215 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -54.506 flat angles P-C4'-P energy: -43.398 tors. eta vs tors. theta energy: -71.259 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: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -787.279442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.279442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.279442 (E_RNA) where: Base-Base interactions energy: -557.145 where: short stacking energy: -232.944 Base-Backbone interact. energy: 1.330 local terms energy: -231.465014 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -67.122 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: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -763.641055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.641055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.641055 (E_RNA) where: Base-Base interactions energy: -525.869 where: short stacking energy: -222.779 Base-Backbone interact. energy: 0.428 local terms energy: -238.199897 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -57.286 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -75.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -719.995644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.995644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.995644 (E_RNA) where: Base-Base interactions energy: -495.380 where: short stacking energy: -207.139 Base-Backbone interact. energy: -0.320 local terms energy: -224.295765 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -58.790 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: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -716.006769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.006769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.006769 (E_RNA) where: Base-Base interactions energy: -500.074 where: short stacking energy: -202.762 Base-Backbone interact. energy: -2.080 local terms energy: -213.853091 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -713.257765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.257765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.257765 (E_RNA) where: Base-Base interactions energy: -509.277 where: short stacking energy: -198.445 Base-Backbone interact. energy: -1.499 local terms energy: -202.481563 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -51.152 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: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -559.976072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.976072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.976072 (E_RNA) where: Base-Base interactions energy: -367.534 where: short stacking energy: -167.706 Base-Backbone interact. energy: 0.121 local terms energy: -192.563033 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -38.368 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: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -369.359303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.359303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.359303 (E_RNA) where: Base-Base interactions energy: -222.847 where: short stacking energy: -110.813 Base-Backbone interact. energy: 0.673 local terms energy: -147.185807 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -13.325 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: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -224.390259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.390259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.390259 (E_RNA) where: Base-Base interactions energy: -102.691 where: short stacking energy: -58.810 Base-Backbone interact. energy: -0.785 local terms energy: -120.913818 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: 2.609 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: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -869.417128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.417128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.417128 (E_RNA) where: Base-Base interactions energy: -616.583 where: short stacking energy: -255.915 Base-Backbone interact. energy: 0.451 local terms energy: -253.285184 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -53.440 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -71.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -868.051454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.051454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.051454 (E_RNA) where: Base-Base interactions energy: -613.849 where: short stacking energy: -251.398 Base-Backbone interact. energy: 2.134 local terms energy: -256.336835 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -57.302 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -73.702 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: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -796.850215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.850215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.850215 (E_RNA) where: Base-Base interactions energy: -542.659 where: short stacking energy: -227.760 Base-Backbone interact. energy: 1.486 local terms energy: -255.677158 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -53.387 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -73.978 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: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -757.199715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.199715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.199715 (E_RNA) where: Base-Base interactions energy: -519.677 where: short stacking energy: -232.060 Base-Backbone interact. energy: -1.779 local terms energy: -235.743069 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -64.292 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: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -734.138584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.138584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.138584 (E_RNA) where: Base-Base interactions energy: -490.073 where: short stacking energy: -224.204 Base-Backbone interact. energy: 1.675 local terms energy: -245.740012 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -53.991 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -70.156 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: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -731.692084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.692084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.692084 (E_RNA) where: Base-Base interactions energy: -515.022 where: short stacking energy: -215.373 Base-Backbone interact. energy: -0.965 local terms energy: -215.705739 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -59.891 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: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -702.833261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.833261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.833261 (E_RNA) where: Base-Base interactions energy: -477.644 where: short stacking energy: -198.401 Base-Backbone interact. energy: -0.784 local terms energy: -224.405486 where: bonds (distance) C4'-P energy: -46.850 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -53.401 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: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -515.970591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.970591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.970591 (E_RNA) where: Base-Base interactions energy: -321.881 where: short stacking energy: -151.113 Base-Backbone interact. energy: -0.301 local terms energy: -193.788964 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -49.074 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -39.830 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: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -382.369089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.369089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.369089 (E_RNA) where: Base-Base interactions energy: -211.674 where: short stacking energy: -108.085 Base-Backbone interact. energy: 0.607 local terms energy: -171.301685 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -247.594416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.594416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.594416 (E_RNA) where: Base-Base interactions energy: -112.581 where: short stacking energy: -78.746 Base-Backbone interact. energy: -2.185 local terms energy: -132.829121 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -869.627255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.627255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.627255 (E_RNA) where: Base-Base interactions energy: -597.619 where: short stacking energy: -255.700 Base-Backbone interact. energy: 1.568 local terms energy: -273.576258 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -39.333 tors. eta vs tors. theta energy: -78.320 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: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -882.323849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.323849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.323849 (E_RNA) where: Base-Base interactions energy: -619.267 where: short stacking energy: -259.864 Base-Backbone interact. energy: -0.487 local terms energy: -262.569491 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -54.375 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -73.654 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: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -805.920033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.920033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.920033 (E_RNA) where: Base-Base interactions energy: -560.092 where: short stacking energy: -224.284 Base-Backbone interact. energy: -1.661 local terms energy: -244.166631 where: bonds (distance) C4'-P energy: -50.470 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -54.430 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -66.053 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: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -760.473767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.473767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.473767 (E_RNA) where: Base-Base interactions energy: -528.948 where: short stacking energy: -218.544 Base-Backbone interact. energy: -0.192 local terms energy: -231.333833 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -51.287 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -64.876 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: 388 Temperature: 1.100000 Total energy: -785.134893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.134893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.134893 (E_RNA) where: Base-Base interactions energy: -562.183 where: short stacking energy: -216.297 Base-Backbone interact. energy: -1.138 local terms energy: -221.813891 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -60.460 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: 388 Temperature: 1.150000 Total energy: -692.504863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.504863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.504863 (E_RNA) where: Base-Base interactions energy: -479.137 where: short stacking energy: -215.738 Base-Backbone interact. energy: -3.136 local terms energy: -210.230960 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -57.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -717.997525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.997525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.997525 (E_RNA) where: Base-Base interactions energy: -493.381 where: short stacking energy: -207.846 Base-Backbone interact. energy: -0.388 local terms energy: -224.228889 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -38.148 tors. eta vs tors. theta energy: -50.664 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: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -516.604507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.604507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.604507 (E_RNA) where: Base-Base interactions energy: -333.620 where: short stacking energy: -141.567 Base-Backbone interact. energy: 0.189 local terms energy: -183.173178 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -33.229 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: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -385.006073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.006073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.006073 (E_RNA) where: Base-Base interactions energy: -222.691 where: short stacking energy: -111.068 Base-Backbone interact. energy: -1.386 local terms energy: -160.929360 where: bonds (distance) C4'-P energy: -55.110 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -13.226 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: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -213.996012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.996012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.996012 (E_RNA) where: Base-Base interactions energy: -81.687 where: short stacking energy: -57.953 Base-Backbone interact. energy: 0.993 local terms energy: -133.302025 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: 1.655 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: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -871.834466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.834466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.834466 (E_RNA) where: Base-Base interactions energy: -610.633 where: short stacking energy: -251.269 Base-Backbone interact. energy: 0.068 local terms energy: -261.268876 where: bonds (distance) C4'-P energy: -52.886 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -53.472 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -76.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -878.664898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.664898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.664898 (E_RNA) where: Base-Base interactions energy: -622.740 where: short stacking energy: -260.008 Base-Backbone interact. energy: -0.598 local terms energy: -255.326805 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -75.944 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: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -781.013006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.013006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.013006 (E_RNA) where: Base-Base interactions energy: -542.933 where: short stacking energy: -224.103 Base-Backbone interact. energy: -0.824 local terms energy: -237.256682 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -48.683 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -69.464 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: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -755.434125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.434125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.434125 (E_RNA) where: Base-Base interactions energy: -513.989 where: short stacking energy: -224.618 Base-Backbone interact. energy: -0.676 local terms energy: -240.768446 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -68.025 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: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -796.979717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.979717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.979717 (E_RNA) where: Base-Base interactions energy: -562.590 where: short stacking energy: -228.674 Base-Backbone interact. energy: -1.657 local terms energy: -232.732210 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -67.673 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: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -691.477225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.477225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.477225 (E_RNA) where: Base-Base interactions energy: -474.761 where: short stacking energy: -214.185 Base-Backbone interact. energy: -1.482 local terms energy: -215.234646 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -56.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -705.747954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.747954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.747954 (E_RNA) where: Base-Base interactions energy: -494.647 where: short stacking energy: -200.329 Base-Backbone interact. energy: 1.437 local terms energy: -212.538156 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -62.958 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: 389 Temperature: 1.250000 Total energy: -410.620554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.620554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.620554 (E_RNA) where: Base-Base interactions energy: -235.288 where: short stacking energy: -99.459 Base-Backbone interact. energy: -1.080 local terms energy: -174.252340 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -18.848 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: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -524.781183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.781183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.781183 (E_RNA) where: Base-Base interactions energy: -333.925 where: short stacking energy: -153.867 Base-Backbone interact. energy: -0.617 local terms energy: -190.238799 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -36.030 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: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -211.670771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.670771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.670771 (E_RNA) where: Base-Base interactions energy: -86.820 where: short stacking energy: -71.911 Base-Backbone interact. energy: 3.591 local terms energy: -128.441939 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -20.729 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: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -888.322799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.322799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.322799 (E_RNA) where: Base-Base interactions energy: -611.260 where: short stacking energy: -255.750 Base-Backbone interact. energy: -0.950 local terms energy: -276.112282 where: bonds (distance) C4'-P energy: -51.512 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -56.613 flat angles P-C4'-P energy: -40.747 tors. eta vs tors. theta energy: -72.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -885.659669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.659669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.659669 (E_RNA) where: Base-Base interactions energy: -636.764 where: short stacking energy: -254.595 Base-Backbone interact. energy: -0.495 local terms energy: -248.400340 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -71.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -795.967318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.967318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.967318 (E_RNA) where: Base-Base interactions energy: -547.501 where: short stacking energy: -231.423 Base-Backbone interact. energy: -0.264 local terms energy: -248.201489 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -68.922 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: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -761.911149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.911149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.911149 (E_RNA) where: Base-Base interactions energy: -512.978 where: short stacking energy: -223.207 Base-Backbone interact. energy: -0.050 local terms energy: -248.883329 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -39.420 tors. eta vs tors. theta energy: -64.230 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: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -815.791216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.791216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.791216 (E_RNA) where: Base-Base interactions energy: -582.406 where: short stacking energy: -257.343 Base-Backbone interact. energy: -0.697 local terms energy: -232.688801 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -75.724 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: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -689.396840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.396840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.396840 (E_RNA) where: Base-Base interactions energy: -463.550 where: short stacking energy: -208.390 Base-Backbone interact. energy: -1.376 local terms energy: -224.470409 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -61.900 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: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -689.147658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.147658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.147658 (E_RNA) where: Base-Base interactions energy: -485.451 where: short stacking energy: -200.980 Base-Backbone interact. energy: 2.001 local terms energy: -205.697430 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -53.806 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: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -430.724406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.724406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.724406 (E_RNA) where: Base-Base interactions energy: -271.197 where: short stacking energy: -147.643 Base-Backbone interact. energy: 0.647 local terms energy: -160.174443 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -31.848 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: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -497.842922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.842922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.842922 (E_RNA) where: Base-Base interactions energy: -324.258 where: short stacking energy: -151.382 Base-Backbone interact. energy: 0.063 local terms energy: -173.648292 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -31.799 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: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -196.054935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.054935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.054935 (E_RNA) where: Base-Base interactions energy: -82.127 where: short stacking energy: -49.894 Base-Backbone interact. energy: -0.648 local terms energy: -113.279495 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: 15.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -871.147847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.147847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.147847 (E_RNA) where: Base-Base interactions energy: -618.491 where: short stacking energy: -253.363 Base-Backbone interact. energy: -0.863 local terms energy: -251.794114 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -73.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -871.608798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.608798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.608798 (E_RNA) where: Base-Base interactions energy: -619.360 where: short stacking energy: -258.672 Base-Backbone interact. energy: -1.340 local terms energy: -250.908570 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -74.322 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: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -781.061066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.061066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.061066 (E_RNA) where: Base-Base interactions energy: -542.256 where: short stacking energy: -231.368 Base-Backbone interact. energy: -0.024 local terms energy: -238.780819 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -68.549 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: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -830.439236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.439236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.439236 (E_RNA) where: Base-Base interactions energy: -591.795 where: short stacking energy: -248.712 Base-Backbone interact. energy: -0.900 local terms energy: -237.744470 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -67.374 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: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -737.509426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.509426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.509426 (E_RNA) where: Base-Base interactions energy: -518.626 where: short stacking energy: -228.450 Base-Backbone interact. energy: -0.279 local terms energy: -218.604453 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -64.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -728.669554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.669554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.669554 (E_RNA) where: Base-Base interactions energy: -515.165 where: short stacking energy: -223.372 Base-Backbone interact. energy: -1.118 local terms energy: -212.386346 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -56.302 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: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -653.313517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.313517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.313517 (E_RNA) where: Base-Base interactions energy: -443.014 where: short stacking energy: -204.616 Base-Backbone interact. energy: -0.373 local terms energy: -209.927067 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -48.786 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: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -524.887555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.887555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.887555 (E_RNA) where: Base-Base interactions energy: -331.633 where: short stacking energy: -146.561 Base-Backbone interact. energy: -1.654 local terms energy: -191.600464 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -385.662616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.662616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.662616 (E_RNA) where: Base-Base interactions energy: -224.794 where: short stacking energy: -120.918 Base-Backbone interact. energy: 0.597 local terms energy: -161.466176 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -18.239 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: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -206.866607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.866607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.866607 (E_RNA) where: Base-Base interactions energy: -80.152 where: short stacking energy: -72.274 Base-Backbone interact. energy: 1.265 local terms energy: -127.980162 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -2.568 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: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -871.999159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.999159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.999159 (E_RNA) where: Base-Base interactions energy: -613.280 where: short stacking energy: -259.745 Base-Backbone interact. energy: 0.902 local terms energy: -259.621112 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -57.704 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -75.779 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: 392 Temperature: 0.950000 Total energy: -872.046358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.046358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.046358 (E_RNA) where: Base-Base interactions energy: -611.907 where: short stacking energy: -248.569 Base-Backbone interact. energy: -2.087 local terms energy: -258.052529 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -41.175 tors. eta vs tors. theta energy: -72.759 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: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -843.018840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.018840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.018840 (E_RNA) where: Base-Base interactions energy: -590.990 where: short stacking energy: -248.636 Base-Backbone interact. energy: -1.133 local terms energy: -250.895577 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -73.084 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: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -784.618733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.618733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.618733 (E_RNA) where: Base-Base interactions energy: -549.047 where: short stacking energy: -218.852 Base-Backbone interact. energy: 0.168 local terms energy: -235.740427 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -64.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -718.080158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.080158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.080158 (E_RNA) where: Base-Base interactions energy: -496.269 where: short stacking energy: -198.031 Base-Backbone interact. energy: -0.543 local terms energy: -221.268009 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -720.398134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.398134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.398134 (E_RNA) where: Base-Base interactions energy: -492.165 where: short stacking energy: -211.347 Base-Backbone interact. energy: -0.511 local terms energy: -227.721662 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -68.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -650.431145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.431145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.431145 (E_RNA) where: Base-Base interactions energy: -446.983 where: short stacking energy: -214.093 Base-Backbone interact. energy: 3.809 local terms energy: -207.257233 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -49.736 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -53.388 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: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -528.484753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.484753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.484753 (E_RNA) where: Base-Base interactions energy: -334.191 where: short stacking energy: -146.393 Base-Backbone interact. energy: -0.101 local terms energy: -194.193060 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -378.699754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.699754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.699754 (E_RNA) where: Base-Base interactions energy: -219.813 where: short stacking energy: -117.510 Base-Backbone interact. energy: -1.964 local terms energy: -156.922477 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -14.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -208.914630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.914630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.914630 (E_RNA) where: Base-Base interactions energy: -91.257 where: short stacking energy: -46.464 Base-Backbone interact. energy: -1.547 local terms energy: -116.110535 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: 15.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -870.048813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.048813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.048813 (E_RNA) where: Base-Base interactions energy: -616.706 where: short stacking energy: -252.787 Base-Backbone interact. energy: -1.079 local terms energy: -252.262915 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -71.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -877.531064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.531064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.531064 (E_RNA) where: Base-Base interactions energy: -629.036 where: short stacking energy: -252.808 Base-Backbone interact. energy: -0.662 local terms energy: -247.833160 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -52.463 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -72.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -842.130817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.130817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.130817 (E_RNA) where: Base-Base interactions energy: -598.172 where: short stacking energy: -259.439 Base-Backbone interact. energy: -1.508 local terms energy: -242.450095 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -70.568 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: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -761.899703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.899703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.899703 (E_RNA) where: Base-Base interactions energy: -530.498 where: short stacking energy: -224.109 Base-Backbone interact. energy: 3.714 local terms energy: -235.116370 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -68.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -723.506767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.506767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.506767 (E_RNA) where: Base-Base interactions energy: -495.323 where: short stacking energy: -205.040 Base-Backbone interact. energy: -0.359 local terms energy: -227.824564 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -38.569 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: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -716.475913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.475913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.475913 (E_RNA) where: Base-Base interactions energy: -498.877 where: short stacking energy: -215.777 Base-Backbone interact. energy: -0.505 local terms energy: -217.093412 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -65.865 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: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -671.276978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.276978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.276978 (E_RNA) where: Base-Base interactions energy: -451.551 where: short stacking energy: -195.995 Base-Backbone interact. energy: -0.440 local terms energy: -219.286162 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -57.893 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: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -524.353096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.353096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.353096 (E_RNA) where: Base-Base interactions energy: -344.679 where: short stacking energy: -161.183 Base-Backbone interact. energy: 1.506 local terms energy: -181.180655 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -380.192477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.192477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.192477 (E_RNA) where: Base-Base interactions energy: -228.905 where: short stacking energy: -116.533 Base-Backbone interact. energy: 1.132 local terms energy: -152.419843 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -17.395 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: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -197.603375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.603375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.603375 (E_RNA) where: Base-Base interactions energy: -77.946 where: short stacking energy: -72.585 Base-Backbone interact. energy: -1.213 local terms energy: -118.444801 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -14.983 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: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -885.843893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.843893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.843893 (E_RNA) where: Base-Base interactions energy: -626.377 where: short stacking energy: -255.732 Base-Backbone interact. energy: 0.064 local terms energy: -259.531430 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -51.480 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -78.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -864.694811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.694811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.694811 (E_RNA) where: Base-Base interactions energy: -604.930 where: short stacking energy: -251.080 Base-Backbone interact. energy: -0.428 local terms energy: -259.336069 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -76.113 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: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -840.377076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.377076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.377076 (E_RNA) where: Base-Base interactions energy: -592.700 where: short stacking energy: -244.626 Base-Backbone interact. energy: -0.861 local terms energy: -246.816346 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -76.472 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: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -773.087718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.087718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.087718 (E_RNA) where: Base-Base interactions energy: -546.881 where: short stacking energy: -223.542 Base-Backbone interact. energy: -0.430 local terms energy: -225.776449 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -67.446 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: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -726.738689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.738689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.738689 (E_RNA) where: Base-Base interactions energy: -499.679 where: short stacking energy: -211.828 Base-Backbone interact. energy: -0.408 local terms energy: -226.652245 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -55.777 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: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -691.572425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.572425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.572425 (E_RNA) where: Base-Base interactions energy: -477.511 where: short stacking energy: -209.906 Base-Backbone interact. energy: -0.732 local terms energy: -213.329394 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -54.561 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: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -652.805556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.805556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.805556 (E_RNA) where: Base-Base interactions energy: -452.542 where: short stacking energy: -205.596 Base-Backbone interact. energy: -0.282 local terms energy: -199.981887 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -52.386 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: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -550.696526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.696526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.696526 (E_RNA) where: Base-Base interactions energy: -367.410 where: short stacking energy: -155.236 Base-Backbone interact. energy: -0.473 local terms energy: -182.813541 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -368.938850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.938850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.938850 (E_RNA) where: Base-Base interactions energy: -220.812 where: short stacking energy: -111.865 Base-Backbone interact. energy: -0.709 local terms energy: -147.418024 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -18.191 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: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -204.037926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.037926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.037926 (E_RNA) where: Base-Base interactions energy: -85.112 where: short stacking energy: -75.489 Base-Backbone interact. energy: 1.345 local terms energy: -120.270857 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: 0.706 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: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -886.131985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.131985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.131985 (E_RNA) where: Base-Base interactions energy: -633.525 where: short stacking energy: -261.509 Base-Backbone interact. energy: -1.343 local terms energy: -251.263502 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -77.459 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: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -863.351592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.351592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.351592 (E_RNA) where: Base-Base interactions energy: -606.962 where: short stacking energy: -248.817 Base-Backbone interact. energy: 0.285 local terms energy: -256.673834 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -76.119 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: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -823.960042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.960042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.960042 (E_RNA) where: Base-Base interactions energy: -580.176 where: short stacking energy: -235.162 Base-Backbone interact. energy: -0.378 local terms energy: -243.405879 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -59.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -788.346992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.346992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.346992 (E_RNA) where: Base-Base interactions energy: -556.708 where: short stacking energy: -221.765 Base-Backbone interact. energy: -0.087 local terms energy: -231.551460 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -66.267 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: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -727.582663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.582663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.582663 (E_RNA) where: Base-Base interactions energy: -495.505 where: short stacking energy: -201.211 Base-Backbone interact. energy: -0.628 local terms energy: -231.450295 where: bonds (distance) C4'-P energy: -49.757 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -61.087 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: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -713.906751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.906751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.906751 (E_RNA) where: Base-Base interactions energy: -488.516 where: short stacking energy: -198.547 Base-Backbone interact. energy: -0.627 local terms energy: -224.763207 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -59.003 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: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -646.996054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.996054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.996054 (E_RNA) where: Base-Base interactions energy: -425.886 where: short stacking energy: -185.833 Base-Backbone interact. energy: -1.413 local terms energy: -219.697071 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -545.604212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.604212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.604212 (E_RNA) where: Base-Base interactions energy: -346.446 where: short stacking energy: -144.174 Base-Backbone interact. energy: 0.773 local terms energy: -199.930866 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -39.583 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: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -361.705169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.705169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.705169 (E_RNA) where: Base-Base interactions energy: -202.772 where: short stacking energy: -109.967 Base-Backbone interact. energy: -1.583 local terms energy: -157.350095 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -16.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -209.310018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.310018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.310018 (E_RNA) where: Base-Base interactions energy: -76.151 where: short stacking energy: -62.121 Base-Backbone interact. energy: 1.024 local terms energy: -134.182659 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: 2.857 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: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -885.574423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.574423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.574423 (E_RNA) where: Base-Base interactions energy: -626.568 where: short stacking energy: -261.985 Base-Backbone interact. energy: -1.220 local terms energy: -257.787035 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -58.610 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -74.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -853.705382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.705382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.705382 (E_RNA) where: Base-Base interactions energy: -601.705 where: short stacking energy: -252.619 Base-Backbone interact. energy: -0.942 local terms energy: -251.058533 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -73.627 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: 396 Temperature: 1.000000 Total energy: -831.562642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.562642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.562642 (E_RNA) where: Base-Base interactions energy: -610.272 where: short stacking energy: -257.956 Base-Backbone interact. energy: 1.151 local terms energy: -222.441284 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -69.444 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: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -781.433320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.433320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.433320 (E_RNA) where: Base-Base interactions energy: -535.414 where: short stacking energy: -223.001 Base-Backbone interact. energy: -2.078 local terms energy: -243.940756 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -55.234 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -66.838 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: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -739.235405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.235405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.235405 (E_RNA) where: Base-Base interactions energy: -504.862 where: short stacking energy: -208.289 Base-Backbone interact. energy: 0.563 local terms energy: -234.935581 where: bonds (distance) C4'-P energy: -46.260 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -62.345 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: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -713.123809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.123809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.123809 (E_RNA) where: Base-Base interactions energy: -496.334 where: short stacking energy: -220.540 Base-Backbone interact. energy: -0.132 local terms energy: -216.658268 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -64.858 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: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -628.871992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.871992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.871992 (E_RNA) where: Base-Base interactions energy: -413.821 where: short stacking energy: -188.987 Base-Backbone interact. energy: -0.940 local terms energy: -214.110732 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -35.035 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: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -559.354651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.354651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.354651 (E_RNA) where: Base-Base interactions energy: -377.282 where: short stacking energy: -164.095 Base-Backbone interact. energy: -1.281 local terms energy: -180.791519 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -32.892 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: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -336.744725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.744725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.744725 (E_RNA) where: Base-Base interactions energy: -176.070 where: short stacking energy: -100.907 Base-Backbone interact. energy: 0.494 local terms energy: -161.168927 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -11.950 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: 396 Temperature: 1.350000 Total energy: -222.482733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.482733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.482733 (E_RNA) where: Base-Base interactions energy: -110.048 where: short stacking energy: -68.908 Base-Backbone interact. energy: 4.908 local terms energy: -117.341989 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: 1.600 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: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -898.999119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.999119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.999119 (E_RNA) where: Base-Base interactions energy: -637.883 where: short stacking energy: -256.550 Base-Backbone interact. energy: -1.089 local terms energy: -260.026777 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -53.373 flat angles P-C4'-P energy: -42.023 tors. eta vs tors. theta energy: -76.000 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: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -858.142476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.142476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.142476 (E_RNA) where: Base-Base interactions energy: -609.061 where: short stacking energy: -259.698 Base-Backbone interact. energy: -0.340 local terms energy: -248.741422 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -69.590 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: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -840.566235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.566235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.566235 (E_RNA) where: Base-Base interactions energy: -595.190 where: short stacking energy: -244.827 Base-Backbone interact. energy: -0.176 local terms energy: -245.199336 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -69.637 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: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -766.314121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.314121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.314121 (E_RNA) where: Base-Base interactions energy: -559.477 where: short stacking energy: -221.024 Base-Backbone interact. energy: -0.715 local terms energy: -206.122135 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -57.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -745.788114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.788114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.788114 (E_RNA) where: Base-Base interactions energy: -512.397 where: short stacking energy: -211.321 Base-Backbone interact. energy: -1.089 local terms energy: -232.302399 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -62.574 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: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -736.150200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.150200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.150200 (E_RNA) where: Base-Base interactions energy: -524.441 where: short stacking energy: -209.142 Base-Backbone interact. energy: 0.451 local terms energy: -212.160103 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -59.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -640.401822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.401822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.401822 (E_RNA) where: Base-Base interactions energy: -443.365 where: short stacking energy: -191.770 Base-Backbone interact. energy: -1.316 local terms energy: -195.720738 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -58.199 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: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -558.832188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.832188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.832188 (E_RNA) where: Base-Base interactions energy: -367.241 where: short stacking energy: -157.420 Base-Backbone interact. energy: 1.560 local terms energy: -193.151378 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -40.080 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: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -369.990201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.990201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.990201 (E_RNA) where: Base-Base interactions energy: -213.392 where: short stacking energy: -108.686 Base-Backbone interact. energy: -0.190 local terms energy: -156.407519 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -8.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -206.761875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.761875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.761875 (E_RNA) where: Base-Base interactions energy: -72.004 where: short stacking energy: -62.140 Base-Backbone interact. energy: -0.582 local terms energy: -134.176305 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -0.697 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: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -897.122209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.122209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.122209 (E_RNA) where: Base-Base interactions energy: -644.614 where: short stacking energy: -260.701 Base-Backbone interact. energy: 0.386 local terms energy: -252.894291 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -74.029 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: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -856.820340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.820340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.820340 (E_RNA) where: Base-Base interactions energy: -595.613 where: short stacking energy: -248.807 Base-Backbone interact. energy: -0.639 local terms energy: -260.567785 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -76.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -829.757191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.757191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.757191 (E_RNA) where: Base-Base interactions energy: -559.971 where: short stacking energy: -238.556 Base-Backbone interact. energy: -1.458 local terms energy: -268.328171 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -56.128 flat angles P-C4'-P energy: -40.730 tors. eta vs tors. theta energy: -77.846 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: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -784.966205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.966205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.966205 (E_RNA) where: Base-Base interactions energy: -557.552 where: short stacking energy: -225.117 Base-Backbone interact. energy: -0.966 local terms energy: -226.448213 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -66.134 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: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -731.460517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.460517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.460517 (E_RNA) where: Base-Base interactions energy: -495.744 where: short stacking energy: -199.694 Base-Backbone interact. energy: 0.377 local terms energy: -236.093951 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -65.293 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: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -736.614481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.614481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.614481 (E_RNA) where: Base-Base interactions energy: -524.414 where: short stacking energy: -203.925 Base-Backbone interact. energy: -0.351 local terms energy: -211.849302 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -58.870 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: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -656.282033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.282033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.282033 (E_RNA) where: Base-Base interactions energy: -446.659 where: short stacking energy: -200.252 Base-Backbone interact. energy: -1.014 local terms energy: -208.609258 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -51.843 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: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -555.001127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.001127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.001127 (E_RNA) where: Base-Base interactions energy: -362.263 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.660 local terms energy: -192.078003 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -32.263 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -364.984661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.984661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.984661 (E_RNA) where: Base-Base interactions energy: -203.543 where: short stacking energy: -96.688 Base-Backbone interact. energy: -0.253 local terms energy: -161.188619 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -25.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -220.889175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.889175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.889175 (E_RNA) where: Base-Base interactions energy: -88.398 where: short stacking energy: -83.341 Base-Backbone interact. energy: -0.281 local terms energy: -132.209480 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -5.606 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: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -890.382502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.382502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.382502 (E_RNA) where: Base-Base interactions energy: -632.693 where: short stacking energy: -257.465 Base-Backbone interact. energy: -0.423 local terms energy: -257.267114 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -74.507 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: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -834.366120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.366120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.366120 (E_RNA) where: Base-Base interactions energy: -583.502 where: short stacking energy: -254.261 Base-Backbone interact. energy: -0.327 local terms energy: -250.536689 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -74.022 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: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -841.722943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.722943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.722943 (E_RNA) where: Base-Base interactions energy: -595.075 where: short stacking energy: -249.500 Base-Backbone interact. energy: -1.298 local terms energy: -245.349449 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -75.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -776.405576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.405576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.405576 (E_RNA) where: Base-Base interactions energy: -549.849 where: short stacking energy: -228.581 Base-Backbone interact. energy: -1.871 local terms energy: -224.685148 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -62.164 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: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -709.034247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.034247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.034247 (E_RNA) where: Base-Base interactions energy: -493.329 where: short stacking energy: -192.729 Base-Backbone interact. energy: -0.230 local terms energy: -215.475583 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -725.434420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.434420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.434420 (E_RNA) where: Base-Base interactions energy: -506.450 where: short stacking energy: -214.089 Base-Backbone interact. energy: -0.244 local terms energy: -218.740548 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -59.126 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: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -655.326425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.326425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.326425 (E_RNA) where: Base-Base interactions energy: -441.200 where: short stacking energy: -188.463 Base-Backbone interact. energy: -1.880 local terms energy: -212.246567 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -51.665 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: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -572.651875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.651875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.651875 (E_RNA) where: Base-Base interactions energy: -361.446 where: short stacking energy: -152.216 Base-Backbone interact. energy: 0.867 local terms energy: -212.072833 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -34.970 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: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -332.428069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.428069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.428069 (E_RNA) where: Base-Base interactions energy: -183.737 where: short stacking energy: -112.393 Base-Backbone interact. energy: 0.067 local terms energy: -148.758612 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -14.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -210.339041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.339041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.339041 (E_RNA) where: Base-Base interactions energy: -97.524 where: short stacking energy: -77.169 Base-Backbone interact. energy: -0.502 local terms energy: -112.312910 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -3.782 tors. eta vs tors. theta energy: -4.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -884.466491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.466491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.466491 (E_RNA) where: Base-Base interactions energy: -629.554 where: short stacking energy: -247.785 Base-Backbone interact. energy: -0.356 local terms energy: -254.556575 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -56.058 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -72.324 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: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -841.380201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.380201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.380201 (E_RNA) where: Base-Base interactions energy: -590.300 where: short stacking energy: -249.502 Base-Backbone interact. energy: -0.497 local terms energy: -250.583239 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -55.600 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -72.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -835.665178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.665178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.665178 (E_RNA) where: Base-Base interactions energy: -586.633 where: short stacking energy: -249.720 Base-Backbone interact. energy: 0.909 local terms energy: -249.941165 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -69.749 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: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -742.600923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.600923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.600923 (E_RNA) where: Base-Base interactions energy: -525.188 where: short stacking energy: -209.308 Base-Backbone interact. energy: -0.886 local terms energy: -216.526949 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -59.665 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: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -729.961989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.961989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.961989 (E_RNA) where: Base-Base interactions energy: -521.898 where: short stacking energy: -215.574 Base-Backbone interact. energy: -0.467 local terms energy: -207.596658 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -60.239 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: 6, replica: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -715.631889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.631889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.631889 (E_RNA) where: Base-Base interactions energy: -490.350 where: short stacking energy: -232.223 Base-Backbone interact. energy: -0.752 local terms energy: -224.529857 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -65.651 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: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -568.746922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.746922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.746922 (E_RNA) where: Base-Base interactions energy: -374.820 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.565 local terms energy: -193.362194 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -43.168 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: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -584.182150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.182150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.182150 (E_RNA) where: Base-Base interactions energy: -383.185 where: short stacking energy: -176.394 Base-Backbone interact. energy: 0.002 local terms energy: -200.999499 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -46.360 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: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -307.987026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.987026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.987026 (E_RNA) where: Base-Base interactions energy: -176.131 where: short stacking energy: -96.168 Base-Backbone interact. energy: -2.614 local terms energy: -129.242198 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -0.203 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: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -198.447739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.447739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.447739 (E_RNA) where: Base-Base interactions energy: -64.467 where: short stacking energy: -58.122 Base-Backbone interact. energy: -0.632 local terms energy: -133.347902 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: 5.317 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: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -888.028003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.028003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.028003 (E_RNA) where: Base-Base interactions energy: -616.167 where: short stacking energy: -254.384 Base-Backbone interact. energy: 1.849 local terms energy: -273.709560 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -56.823 flat angles P-C4'-P energy: -40.945 tors. eta vs tors. theta energy: -76.186 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: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -848.160514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.160514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.160514 (E_RNA) where: Base-Base interactions energy: -602.672 where: short stacking energy: -249.798 Base-Backbone interact. energy: -0.348 local terms energy: -245.140829 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -75.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -839.620367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.620367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.620367 (E_RNA) where: Base-Base interactions energy: -586.530 where: short stacking energy: -248.540 Base-Backbone interact. energy: -1.783 local terms energy: -251.307048 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -72.345 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: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -744.487326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.487326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.487326 (E_RNA) where: Base-Base interactions energy: -514.169 where: short stacking energy: -210.814 Base-Backbone interact. energy: 2.745 local terms energy: -233.062852 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -47.227 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -63.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -731.852259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.852259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.852259 (E_RNA) where: Base-Base interactions energy: -507.320 where: short stacking energy: -212.439 Base-Backbone interact. energy: -0.019 local terms energy: -224.513264 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -38.532 tors. eta vs tors. theta energy: -61.655 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: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -700.731382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.731382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.731382 (E_RNA) where: Base-Base interactions energy: -489.450 where: short stacking energy: -205.139 Base-Backbone interact. energy: 0.184 local terms energy: -211.465142 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -56.975 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: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -565.242094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.242094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.242094 (E_RNA) where: Base-Base interactions energy: -373.624 where: short stacking energy: -173.786 Base-Backbone interact. energy: 2.277 local terms energy: -193.895227 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -48.295 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -37.223 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: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -599.092715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.092715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.092715 (E_RNA) where: Base-Base interactions energy: -396.060 where: short stacking energy: -161.424 Base-Backbone interact. energy: 2.361 local terms energy: -205.393857 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -45.283 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: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -335.178920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.178920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.178920 (E_RNA) where: Base-Base interactions energy: -187.038 where: short stacking energy: -101.840 Base-Backbone interact. energy: -0.474 local terms energy: -147.667137 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -7.823 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: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -228.382968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.382968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.382968 (E_RNA) where: Base-Base interactions energy: -93.980 where: short stacking energy: -75.900 Base-Backbone interact. energy: 1.527 local terms energy: -135.930549 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -11.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -895.530071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.530071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.530071 (E_RNA) where: Base-Base interactions energy: -624.975 where: short stacking energy: -260.155 Base-Backbone interact. energy: -0.328 local terms energy: -270.227136 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -49.552 tors. eta vs tors. theta energy: -75.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -854.469895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.469895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.469895 (E_RNA) where: Base-Base interactions energy: -589.387 where: short stacking energy: -259.721 Base-Backbone interact. energy: -1.098 local terms energy: -263.984795 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -72.438 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: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -835.429897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.429897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.429897 (E_RNA) where: Base-Base interactions energy: -595.488 where: short stacking energy: -257.285 Base-Backbone interact. energy: -0.638 local terms energy: -239.304567 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -74.482 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: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -748.490467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.490467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.490467 (E_RNA) where: Base-Base interactions energy: -517.695 where: short stacking energy: -229.144 Base-Backbone interact. energy: 0.125 local terms energy: -230.920538 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -59.899 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: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -752.648539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.648539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.648539 (E_RNA) where: Base-Base interactions energy: -526.363 where: short stacking energy: -219.106 Base-Backbone interact. energy: -1.315 local terms energy: -224.971189 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -65.263 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: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -690.851175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.851175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.851175 (E_RNA) where: Base-Base interactions energy: -487.030 where: short stacking energy: -206.264 Base-Backbone interact. energy: -0.806 local terms energy: -203.014999 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -55.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -671.031931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.031931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.031931 (E_RNA) where: Base-Base interactions energy: -449.617 where: short stacking energy: -193.808 Base-Backbone interact. energy: -1.056 local terms energy: -220.359028 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -51.819 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: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -530.731467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.731467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.731467 (E_RNA) where: Base-Base interactions energy: -338.803 where: short stacking energy: -147.766 Base-Backbone interact. energy: -1.342 local terms energy: -190.586124 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -32.268 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: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -333.052356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.052356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.052356 (E_RNA) where: Base-Base interactions energy: -184.102 where: short stacking energy: -109.975 Base-Backbone interact. energy: 1.136 local terms energy: -150.085800 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -11.474 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: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -218.947093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.947093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.947093 (E_RNA) where: Base-Base interactions energy: -86.588 where: short stacking energy: -67.792 Base-Backbone interact. energy: 1.540 local terms energy: -133.899179 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -0.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -902.855554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.855554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.855554 (E_RNA) where: Base-Base interactions energy: -637.079 where: short stacking energy: -258.561 Base-Backbone interact. energy: -0.163 local terms energy: -265.613462 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -48.096 tors. eta vs tors. theta energy: -75.460 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: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -852.775702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.775702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.775702 (E_RNA) where: Base-Base interactions energy: -600.413 where: short stacking energy: -249.656 Base-Backbone interact. energy: -0.842 local terms energy: -251.520829 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -47.395 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -77.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -842.883704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.883704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.883704 (E_RNA) where: Base-Base interactions energy: -598.875 where: short stacking energy: -260.377 Base-Backbone interact. energy: -0.906 local terms energy: -243.103308 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -52.606 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -77.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -769.987895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.987895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.987895 (E_RNA) where: Base-Base interactions energy: -548.940 where: short stacking energy: -236.004 Base-Backbone interact. energy: 0.543 local terms energy: -221.590453 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -66.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -741.762659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.762659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.762659 (E_RNA) where: Base-Base interactions energy: -514.558 where: short stacking energy: -216.641 Base-Backbone interact. energy: -0.646 local terms energy: -226.559234 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -60.547 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: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -717.880933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.880933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.880933 (E_RNA) where: Base-Base interactions energy: -497.463 where: short stacking energy: -218.081 Base-Backbone interact. energy: 0.049 local terms energy: -220.467521 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -64.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -650.602343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.602343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.602343 (E_RNA) where: Base-Base interactions energy: -436.128 where: short stacking energy: -201.874 Base-Backbone interact. energy: -0.345 local terms energy: -214.129030 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -53.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -543.493765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.493765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.493765 (E_RNA) where: Base-Base interactions energy: -366.207 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.549 local terms energy: -176.737179 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -35.561 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: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -372.845644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.845644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.845644 (E_RNA) where: Base-Base interactions energy: -209.375 where: short stacking energy: -116.449 Base-Backbone interact. energy: 0.663 local terms energy: -164.133854 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -24.285 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: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -215.974176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.974176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.974176 (E_RNA) where: Base-Base interactions energy: -70.718 where: short stacking energy: -58.663 Base-Backbone interact. energy: -0.276 local terms energy: -144.980521 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: 5.314 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: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -885.356341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.356341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.356341 (E_RNA) where: Base-Base interactions energy: -634.399 where: short stacking energy: -242.763 Base-Backbone interact. energy: -1.498 local terms energy: -249.458558 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -55.257 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -71.440 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: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -859.128196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.128196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.128196 (E_RNA) where: Base-Base interactions energy: -596.254 where: short stacking energy: -257.286 Base-Backbone interact. energy: -1.585 local terms energy: -261.289160 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -53.962 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -73.439 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: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -836.628572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.628572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.628572 (E_RNA) where: Base-Base interactions energy: -594.932 where: short stacking energy: -251.899 Base-Backbone interact. energy: -0.475 local terms energy: -241.221230 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -76.229 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: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -754.396922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.396922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.396922 (E_RNA) where: Base-Base interactions energy: -531.790 where: short stacking energy: -232.768 Base-Backbone interact. energy: -0.869 local terms energy: -221.738829 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -63.171 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: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -753.486601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.486601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.486601 (E_RNA) where: Base-Base interactions energy: -530.683 where: short stacking energy: -223.538 Base-Backbone interact. energy: -1.455 local terms energy: -221.348570 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -59.247 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: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -708.525988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.525988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.525988 (E_RNA) where: Base-Base interactions energy: -487.385 where: short stacking energy: -207.539 Base-Backbone interact. energy: 0.521 local terms energy: -221.662421 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -55.185 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: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -656.855238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.855238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.855238 (E_RNA) where: Base-Base interactions energy: -446.014 where: short stacking energy: -203.759 Base-Backbone interact. energy: -0.313 local terms energy: -210.528404 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -57.228 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: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -533.166460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.166460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.166460 (E_RNA) where: Base-Base interactions energy: -349.766 where: short stacking energy: -151.905 Base-Backbone interact. energy: -1.507 local terms energy: -181.893954 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -34.384 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: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -398.545686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.545686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.545686 (E_RNA) where: Base-Base interactions energy: -240.538 where: short stacking energy: -113.467 Base-Backbone interact. energy: -1.700 local terms energy: -156.307433 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -18.192 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: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -210.689061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.689061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.689061 (E_RNA) where: Base-Base interactions energy: -74.041 where: short stacking energy: -76.409 Base-Backbone interact. energy: -0.371 local terms energy: -136.276494 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -5.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -892.808416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.808416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.808416 (E_RNA) where: Base-Base interactions energy: -635.899 where: short stacking energy: -253.966 Base-Backbone interact. energy: -1.842 local terms energy: -255.067814 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -58.917 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -74.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -848.371331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.371331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.371331 (E_RNA) where: Base-Base interactions energy: -600.862 where: short stacking energy: -247.095 Base-Backbone interact. energy: -1.507 local terms energy: -246.002593 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -76.091 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: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -846.809015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.809015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.809015 (E_RNA) where: Base-Base interactions energy: -602.059 where: short stacking energy: -242.436 Base-Backbone interact. energy: -1.605 local terms energy: -243.145260 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -72.789 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: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -764.407200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.407200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.407200 (E_RNA) where: Base-Base interactions energy: -528.545 where: short stacking energy: -223.147 Base-Backbone interact. energy: -0.773 local terms energy: -235.089040 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -60.212 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: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -733.566534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.566534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.566534 (E_RNA) where: Base-Base interactions energy: -513.128 where: short stacking energy: -212.665 Base-Backbone interact. energy: -0.708 local terms energy: -219.730291 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -62.195 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: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -733.002381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.002381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.002381 (E_RNA) where: Base-Base interactions energy: -524.799 where: short stacking energy: -231.599 Base-Backbone interact. energy: 1.762 local terms energy: -209.965356 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -58.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -671.426071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.426071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.426071 (E_RNA) where: Base-Base interactions energy: -452.543 where: short stacking energy: -205.777 Base-Backbone interact. energy: -0.256 local terms energy: -218.627114 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -61.359 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: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -564.138496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.138496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.138496 (E_RNA) where: Base-Base interactions energy: -366.359 where: short stacking energy: -161.634 Base-Backbone interact. energy: -1.992 local terms energy: -195.787189 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -42.224 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: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -379.810538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.810538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.810538 (E_RNA) where: Base-Base interactions energy: -221.543 where: short stacking energy: -124.025 Base-Backbone interact. energy: 0.127 local terms energy: -158.394544 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -19.868 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: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -197.948635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.948635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.948635 (E_RNA) where: Base-Base interactions energy: -72.802 where: short stacking energy: -65.181 Base-Backbone interact. energy: 0.906 local terms energy: -126.052761 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: 11.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -889.480334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.480334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.480334 (E_RNA) where: Base-Base interactions energy: -632.250 where: short stacking energy: -260.496 Base-Backbone interact. energy: -1.271 local terms energy: -255.959038 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -56.018 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -72.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -852.318952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.318952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.318952 (E_RNA) where: Base-Base interactions energy: -591.688 where: short stacking energy: -250.890 Base-Backbone interact. energy: 0.330 local terms energy: -260.960721 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -49.053 flat angles C4'-P-C4' energy: -54.595 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -69.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -851.850169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.850169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.850169 (E_RNA) where: Base-Base interactions energy: -595.611 where: short stacking energy: -258.585 Base-Backbone interact. energy: -2.227 local terms energy: -254.012152 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -77.506 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: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -794.458113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.458113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.458113 (E_RNA) where: Base-Base interactions energy: -556.745 where: short stacking energy: -246.062 Base-Backbone interact. energy: -0.495 local terms energy: -237.218097 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -72.995 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: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -704.438177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.438177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.438177 (E_RNA) where: Base-Base interactions energy: -493.114 where: short stacking energy: -213.103 Base-Backbone interact. energy: -0.934 local terms energy: -210.390494 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -56.349 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: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -701.770628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.770628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.770628 (E_RNA) where: Base-Base interactions energy: -497.065 where: short stacking energy: -196.768 Base-Backbone interact. energy: 0.282 local terms energy: -204.988503 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -52.105 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: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -644.303998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.303998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.303998 (E_RNA) where: Base-Base interactions energy: -442.890 where: short stacking energy: -199.435 Base-Backbone interact. energy: -0.441 local terms energy: -200.972347 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -28.195 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -573.590390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.590390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.590390 (E_RNA) where: Base-Base interactions energy: -371.437 where: short stacking energy: -166.054 Base-Backbone interact. energy: -1.677 local terms energy: -200.477000 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -412.364528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.364528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.364528 (E_RNA) where: Base-Base interactions energy: -258.191 where: short stacking energy: -145.505 Base-Backbone interact. energy: 2.065 local terms energy: -156.238121 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -31.995 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: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -228.897362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.897362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.897362 (E_RNA) where: Base-Base interactions energy: -97.724 where: short stacking energy: -66.791 Base-Backbone interact. energy: 4.776 local terms energy: -135.949669 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: 2.839 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: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -889.738915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.738915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.738915 (E_RNA) where: Base-Base interactions energy: -620.538 where: short stacking energy: -260.320 Base-Backbone interact. energy: -0.030 local terms energy: -269.171391 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -81.201 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: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -882.649586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.649586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.649586 (E_RNA) where: Base-Base interactions energy: -621.505 where: short stacking energy: -269.174 Base-Backbone interact. energy: -0.615 local terms energy: -260.530328 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -53.494 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -79.232 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: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -853.689270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.689270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.689270 (E_RNA) where: Base-Base interactions energy: -603.267 where: short stacking energy: -254.665 Base-Backbone interact. energy: -0.884 local terms energy: -249.537991 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -69.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -787.041993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.041993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.041993 (E_RNA) where: Base-Base interactions energy: -545.822 where: short stacking energy: -231.559 Base-Backbone interact. energy: -0.492 local terms energy: -240.728295 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -39.260 tors. eta vs tors. theta energy: -63.832 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: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -686.098730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.098730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.098730 (E_RNA) where: Base-Base interactions energy: -468.676 where: short stacking energy: -186.256 Base-Backbone interact. energy: -0.811 local terms energy: -216.611806 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -50.537 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: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -700.386770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.386770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.386770 (E_RNA) where: Base-Base interactions energy: -484.877 where: short stacking energy: -200.602 Base-Backbone interact. energy: 0.041 local terms energy: -215.550690 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -655.203377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.203377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.203377 (E_RNA) where: Base-Base interactions energy: -452.015 where: short stacking energy: -199.135 Base-Backbone interact. energy: -0.936 local terms energy: -202.252920 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -42.950 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: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -562.155954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.155954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.155954 (E_RNA) where: Base-Base interactions energy: -355.735 where: short stacking energy: -153.885 Base-Backbone interact. energy: -0.346 local terms energy: -206.075646 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -347.548199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.548199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.548199 (E_RNA) where: Base-Base interactions energy: -184.527 where: short stacking energy: -102.062 Base-Backbone interact. energy: -2.781 local terms energy: -160.240926 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -13.174 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: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -232.851981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.851981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.851981 (E_RNA) where: Base-Base interactions energy: -96.438 where: short stacking energy: -60.645 Base-Backbone interact. energy: -1.239 local terms energy: -135.175070 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -19.597 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: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -890.875322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.875322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.875322 (E_RNA) where: Base-Base interactions energy: -632.464 where: short stacking energy: -261.019 Base-Backbone interact. energy: -0.642 local terms energy: -257.769969 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -41.078 tors. eta vs tors. theta energy: -78.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -862.729950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.729950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.729950 (E_RNA) where: Base-Base interactions energy: -598.395 where: short stacking energy: -254.016 Base-Backbone interact. energy: -1.489 local terms energy: -262.846044 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -74.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -835.293480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.293480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.293480 (E_RNA) where: Base-Base interactions energy: -596.009 where: short stacking energy: -247.389 Base-Backbone interact. energy: -0.769 local terms energy: -238.515973 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -58.030 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -72.246 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: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -767.102504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.102504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.102504 (E_RNA) where: Base-Base interactions energy: -529.773 where: short stacking energy: -222.957 Base-Backbone interact. energy: -1.484 local terms energy: -235.845130 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -61.175 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: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -733.662947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.662947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.662947 (E_RNA) where: Base-Base interactions energy: -506.238 where: short stacking energy: -215.044 Base-Backbone interact. energy: 0.943 local terms energy: -228.368292 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -60.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -698.672221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.672221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.672221 (E_RNA) where: Base-Base interactions energy: -479.304 where: short stacking energy: -214.537 Base-Backbone interact. energy: -1.740 local terms energy: -217.628136 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -54.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -675.378372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.378372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.378372 (E_RNA) where: Base-Base interactions energy: -462.836 where: short stacking energy: -192.931 Base-Backbone interact. energy: -1.082 local terms energy: -211.460613 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -34.829 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: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -548.779567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.779567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.779567 (E_RNA) where: Base-Base interactions energy: -357.142 where: short stacking energy: -173.421 Base-Backbone interact. energy: -0.368 local terms energy: -191.269269 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -37.398 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: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -375.981725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.981725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.981725 (E_RNA) where: Base-Base interactions energy: -225.029 where: short stacking energy: -115.754 Base-Backbone interact. energy: -0.647 local terms energy: -150.305409 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -21.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -219.062965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.062965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.062965 (E_RNA) where: Base-Base interactions energy: -82.679 where: short stacking energy: -69.204 Base-Backbone interact. energy: 1.223 local terms energy: -137.607109 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -889.456720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.456720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.456720 (E_RNA) where: Base-Base interactions energy: -637.660 where: short stacking energy: -267.742 Base-Backbone interact. energy: -0.327 local terms energy: -251.468930 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -58.627 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -76.600 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: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -847.310814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.310814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.310814 (E_RNA) where: Base-Base interactions energy: -602.083 where: short stacking energy: -248.610 Base-Backbone interact. energy: 0.196 local terms energy: -245.423413 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -53.778 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -69.377 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: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -844.891352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.891352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.891352 (E_RNA) where: Base-Base interactions energy: -596.906 where: short stacking energy: -257.995 Base-Backbone interact. energy: -0.661 local terms energy: -247.324283 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -73.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -756.429921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.429921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.429921 (E_RNA) where: Base-Base interactions energy: -519.142 where: short stacking energy: -214.159 Base-Backbone interact. energy: -0.226 local terms energy: -237.061185 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -52.113 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -58.121 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: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -736.124839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.124839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.124839 (E_RNA) where: Base-Base interactions energy: -509.253 where: short stacking energy: -220.778 Base-Backbone interact. energy: -0.842 local terms energy: -226.029928 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -48.175 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -56.834 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: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -702.215431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.215431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.215431 (E_RNA) where: Base-Base interactions energy: -503.784 where: short stacking energy: -202.692 Base-Backbone interact. energy: 0.770 local terms energy: -199.201551 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -52.960 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: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -660.219519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.219519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.219519 (E_RNA) where: Base-Base interactions energy: -446.311 where: short stacking energy: -191.032 Base-Backbone interact. energy: -1.187 local terms energy: -212.721342 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -53.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -493.855744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.855744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.855744 (E_RNA) where: Base-Base interactions energy: -325.091 where: short stacking energy: -133.265 Base-Backbone interact. energy: 3.595 local terms energy: -172.359378 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -27.891 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: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -406.907382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.907382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.907382 (E_RNA) where: Base-Base interactions energy: -253.092 where: short stacking energy: -115.847 Base-Backbone interact. energy: -1.175 local terms energy: -152.641345 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -23.498 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: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -223.381758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.381758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.381758 (E_RNA) where: Base-Base interactions energy: -97.371 where: short stacking energy: -80.516 Base-Backbone interact. energy: -1.865 local terms energy: -124.145792 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -38.454 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -898.112572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.112572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.112572 (E_RNA) where: Base-Base interactions energy: -637.926 where: short stacking energy: -265.974 Base-Backbone interact. energy: 0.569 local terms energy: -260.756178 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -58.344 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -75.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -858.464168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.464168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.464168 (E_RNA) where: Base-Base interactions energy: -606.767 where: short stacking energy: -258.151 Base-Backbone interact. energy: -0.340 local terms energy: -251.357143 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -70.999 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: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -851.643222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.643222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.643222 (E_RNA) where: Base-Base interactions energy: -583.298 where: short stacking energy: -248.067 Base-Backbone interact. energy: -0.127 local terms energy: -268.219055 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -52.785 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -80.102 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: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -759.565943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.565943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.565943 (E_RNA) where: Base-Base interactions energy: -532.502 where: short stacking energy: -227.514 Base-Backbone interact. energy: 0.046 local terms energy: -227.109200 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -57.586 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: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -721.778805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.778805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.778805 (E_RNA) where: Base-Base interactions energy: -497.353 where: short stacking energy: -213.248 Base-Backbone interact. energy: -1.893 local terms energy: -222.532662 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -62.715 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: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -675.834331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.834331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.834331 (E_RNA) where: Base-Base interactions energy: -474.624 where: short stacking energy: -189.193 Base-Backbone interact. energy: -1.177 local terms energy: -200.033804 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -53.446 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: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -647.667920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.667920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.667920 (E_RNA) where: Base-Base interactions energy: -430.613 where: short stacking energy: -178.908 Base-Backbone interact. energy: -0.619 local terms energy: -216.435967 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -48.186 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: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -487.313090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.313090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.313090 (E_RNA) where: Base-Base interactions energy: -301.683 where: short stacking energy: -137.199 Base-Backbone interact. energy: -0.957 local terms energy: -184.672382 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -27.648 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: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -410.392940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.392940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.392940 (E_RNA) where: Base-Base interactions energy: -262.586 where: short stacking energy: -115.775 Base-Backbone interact. energy: 0.684 local terms energy: -148.490350 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -10.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -204.896935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.896935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.896935 (E_RNA) where: Base-Base interactions energy: -61.894 where: short stacking energy: -61.486 Base-Backbone interact. energy: 0.550 local terms energy: -143.553657 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -12.060 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: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -891.667041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.667041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.667041 (E_RNA) where: Base-Base interactions energy: -642.323 where: short stacking energy: -263.183 Base-Backbone interact. energy: -0.927 local terms energy: -248.417350 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -48.966 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -78.250 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: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -849.795581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.795581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.795581 (E_RNA) where: Base-Base interactions energy: -598.854 where: short stacking energy: -259.715 Base-Backbone interact. energy: -0.528 local terms energy: -250.413640 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -73.099 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: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -840.836573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.836573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.836573 (E_RNA) where: Base-Base interactions energy: -579.207 where: short stacking energy: -246.501 Base-Backbone interact. energy: -0.446 local terms energy: -261.183426 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -57.252 flat angles P-C4'-P energy: -40.148 tors. eta vs tors. theta energy: -75.063 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: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -779.061078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.061078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.061078 (E_RNA) where: Base-Base interactions energy: -547.625 where: short stacking energy: -245.559 Base-Backbone interact. energy: -0.623 local terms energy: -230.812902 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -70.058 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: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -742.809563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.809563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.809563 (E_RNA) where: Base-Base interactions energy: -526.038 where: short stacking energy: -220.991 Base-Backbone interact. energy: 0.324 local terms energy: -217.095651 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -62.882 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: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -670.303942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.303942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.303942 (E_RNA) where: Base-Base interactions energy: -440.546 where: short stacking energy: -200.111 Base-Backbone interact. energy: -1.021 local terms energy: -228.737051 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -59.221 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: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -620.561134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.561134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.561134 (E_RNA) where: Base-Base interactions energy: -408.416 where: short stacking energy: -188.482 Base-Backbone interact. energy: 0.733 local terms energy: -212.877748 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -52.332 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: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -504.115814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.115814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.115814 (E_RNA) where: Base-Base interactions energy: -334.385 where: short stacking energy: -130.892 Base-Backbone interact. energy: 0.614 local terms energy: -170.344291 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -408.796306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.796306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.796306 (E_RNA) where: Base-Base interactions energy: -236.909 where: short stacking energy: -121.217 Base-Backbone interact. energy: -0.863 local terms energy: -171.023789 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -201.378658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.378658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.378658 (E_RNA) where: Base-Base interactions energy: -70.485 where: short stacking energy: -61.848 Base-Backbone interact. energy: -1.410 local terms energy: -129.483562 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: 2.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -880.701903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.701903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.701903 (E_RNA) where: Base-Base interactions energy: -624.609 where: short stacking energy: -254.216 Base-Backbone interact. energy: -0.780 local terms energy: -255.311958 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -77.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -853.899626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.899626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.899626 (E_RNA) where: Base-Base interactions energy: -605.712 where: short stacking energy: -252.562 Base-Backbone interact. energy: 2.014 local terms energy: -250.201090 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -69.774 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: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -847.890999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.890999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.890999 (E_RNA) where: Base-Base interactions energy: -588.755 where: short stacking energy: -256.434 Base-Backbone interact. energy: 1.835 local terms energy: -260.971238 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -60.892 flat angles P-C4'-P energy: -38.661 tors. eta vs tors. theta energy: -75.667 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: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -760.232950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.232950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.232950 (E_RNA) where: Base-Base interactions energy: -520.947 where: short stacking energy: -230.246 Base-Backbone interact. energy: 1.213 local terms energy: -240.498815 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -68.114 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: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -754.588698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.588698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.588698 (E_RNA) where: Base-Base interactions energy: -526.343 where: short stacking energy: -226.545 Base-Backbone interact. energy: -0.684 local terms energy: -227.562168 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -52.968 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -57.540 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: 412 Temperature: 1.150000 Total energy: -696.579050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.579050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.579050 (E_RNA) where: Base-Base interactions energy: -477.196 where: short stacking energy: -215.714 Base-Backbone interact. energy: -0.220 local terms energy: -219.162970 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -58.720 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: 412 Temperature: 1.200000 Total energy: -597.990060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.990060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.990060 (E_RNA) where: Base-Base interactions energy: -397.430 where: short stacking energy: -184.013 Base-Backbone interact. energy: 1.142 local terms energy: -201.702442 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -30.208 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: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -502.219827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.219827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.219827 (E_RNA) where: Base-Base interactions energy: -324.839 where: short stacking energy: -147.868 Base-Backbone interact. energy: -1.297 local terms energy: -176.083738 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -24.572 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: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -416.610099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.610099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.610099 (E_RNA) where: Base-Base interactions energy: -253.469 where: short stacking energy: -130.187 Base-Backbone interact. energy: 2.381 local terms energy: -165.521600 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -19.596 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: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -209.265154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.265154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.265154 (E_RNA) where: Base-Base interactions energy: -73.147 where: short stacking energy: -66.799 Base-Backbone interact. energy: -1.978 local terms energy: -134.139328 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -21.840 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: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -883.997535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.997535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.997535 (E_RNA) where: Base-Base interactions energy: -619.724 where: short stacking energy: -249.632 Base-Backbone interact. energy: 0.206 local terms energy: -264.479190 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -43.846 tors. eta vs tors. theta energy: -75.812 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: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -863.696976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.696976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.696976 (E_RNA) where: Base-Base interactions energy: -607.729 where: short stacking energy: -264.780 Base-Backbone interact. energy: -0.214 local terms energy: -255.753691 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -78.136 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: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -831.585135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.585135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.585135 (E_RNA) where: Base-Base interactions energy: -595.776 where: short stacking energy: -239.015 Base-Backbone interact. energy: -0.876 local terms energy: -234.932854 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -51.555 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -64.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -757.823087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.823087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.823087 (E_RNA) where: Base-Base interactions energy: -521.773 where: short stacking energy: -233.521 Base-Backbone interact. energy: -0.094 local terms energy: -235.955801 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -62.657 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: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -753.655848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.655848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.655848 (E_RNA) where: Base-Base interactions energy: -524.356 where: short stacking energy: -229.080 Base-Backbone interact. energy: 0.542 local terms energy: -229.841062 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -68.717 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: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -689.680909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.680909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.680909 (E_RNA) where: Base-Base interactions energy: -466.765 where: short stacking energy: -201.338 Base-Backbone interact. energy: -0.691 local terms energy: -222.224567 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -61.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -636.760187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.760187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.760187 (E_RNA) where: Base-Base interactions energy: -431.230 where: short stacking energy: -186.171 Base-Backbone interact. energy: -0.136 local terms energy: -205.394378 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -54.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -491.684816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.684816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.684816 (E_RNA) where: Base-Base interactions energy: -318.736 where: short stacking energy: -144.543 Base-Backbone interact. energy: -1.678 local terms energy: -171.270475 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -29.504 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: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -433.377941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.377941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.377941 (E_RNA) where: Base-Base interactions energy: -278.201 where: short stacking energy: -135.797 Base-Backbone interact. energy: 0.374 local terms energy: -155.550746 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -18.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -288.852747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.852747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.852747 (E_RNA) where: Base-Base interactions energy: -159.243 where: short stacking energy: -90.830 Base-Backbone interact. energy: -1.502 local terms energy: -128.107412 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -8.876 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: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -888.618722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.618722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.618722 (E_RNA) where: Base-Base interactions energy: -624.600 where: short stacking energy: -255.235 Base-Backbone interact. energy: -0.685 local terms energy: -263.333276 where: bonds (distance) C4'-P energy: -50.449 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -39.988 tors. eta vs tors. theta energy: -71.355 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: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -838.520233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.520233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.520233 (E_RNA) where: Base-Base interactions energy: -591.336 where: short stacking energy: -246.350 Base-Backbone interact. energy: -0.355 local terms energy: -246.828667 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -70.944 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: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -840.497814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.497814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.497814 (E_RNA) where: Base-Base interactions energy: -595.571 where: short stacking energy: -243.023 Base-Backbone interact. energy: -0.659 local terms energy: -244.267497 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -55.328 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -68.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -758.030624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.030624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.030624 (E_RNA) where: Base-Base interactions energy: -526.500 where: short stacking energy: -218.307 Base-Backbone interact. energy: -1.393 local terms energy: -230.137611 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -66.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -744.295547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.295547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.295547 (E_RNA) where: Base-Base interactions energy: -509.867 where: short stacking energy: -214.908 Base-Backbone interact. energy: -0.317 local terms energy: -234.112291 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -62.215 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: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -703.015659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.015659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.015659 (E_RNA) where: Base-Base interactions energy: -480.570 where: short stacking energy: -214.251 Base-Backbone interact. energy: -0.329 local terms energy: -222.117122 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -69.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -576.436304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.436304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.436304 (E_RNA) where: Base-Base interactions energy: -401.420 where: short stacking energy: -177.223 Base-Backbone interact. energy: -0.529 local terms energy: -174.487598 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -524.150445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.150445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.150445 (E_RNA) where: Base-Base interactions energy: -333.614 where: short stacking energy: -154.516 Base-Backbone interact. energy: -0.418 local terms energy: -190.118443 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -52.944 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -34.658 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: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -424.594193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.594193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.594193 (E_RNA) where: Base-Base interactions energy: -253.371 where: short stacking energy: -128.281 Base-Backbone interact. energy: -0.904 local terms energy: -170.319000 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -28.845 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: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -306.639697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.639697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.639697 (E_RNA) where: Base-Base interactions energy: -157.985 where: short stacking energy: -74.801 Base-Backbone interact. energy: -1.283 local terms energy: -147.372474 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -41.123 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -8.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -897.600593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.600593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.600593 (E_RNA) where: Base-Base interactions energy: -639.498 where: short stacking energy: -255.173 Base-Backbone interact. energy: -0.954 local terms energy: -257.149040 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -51.805 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -74.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -841.834333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.834333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.834333 (E_RNA) where: Base-Base interactions energy: -591.096 where: short stacking energy: -246.040 Base-Backbone interact. energy: -0.878 local terms energy: -249.860769 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -69.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -824.822462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.822462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.822462 (E_RNA) where: Base-Base interactions energy: -590.260 where: short stacking energy: -259.427 Base-Backbone interact. energy: -1.163 local terms energy: -233.399992 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -74.995 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: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -768.098117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.098117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.098117 (E_RNA) where: Base-Base interactions energy: -530.678 where: short stacking energy: -228.377 Base-Backbone interact. energy: -0.827 local terms energy: -236.593376 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -65.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -755.245670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.245670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.245670 (E_RNA) where: Base-Base interactions energy: -509.874 where: short stacking energy: -228.254 Base-Backbone interact. energy: -0.914 local terms energy: -244.457421 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -53.957 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -69.469 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: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -679.139553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.139553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.139553 (E_RNA) where: Base-Base interactions energy: -449.535 where: short stacking energy: -190.172 Base-Backbone interact. energy: -1.003 local terms energy: -228.601533 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -53.733 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: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -590.891091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.891091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.891091 (E_RNA) where: Base-Base interactions energy: -396.767 where: short stacking energy: -171.771 Base-Backbone interact. energy: 0.908 local terms energy: -195.031809 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -36.392 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: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -438.459004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.459004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.459004 (E_RNA) where: Base-Base interactions energy: -270.882 where: short stacking energy: -116.448 Base-Backbone interact. energy: 0.280 local terms energy: -167.857079 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -24.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -452.230483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.230483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.230483 (E_RNA) where: Base-Base interactions energy: -288.755 where: short stacking energy: -127.468 Base-Backbone interact. energy: -2.690 local terms energy: -160.785788 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -20.456 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: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -364.267075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.267075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.267075 (E_RNA) where: Base-Base interactions energy: -209.947 where: short stacking energy: -90.631 Base-Backbone interact. energy: -0.230 local terms energy: -154.090462 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -15.180 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: 416 Temperature: 0.900000 Total energy: -902.195046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.195046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.195046 (E_RNA) where: Base-Base interactions energy: -645.233 where: short stacking energy: -270.475 Base-Backbone interact. energy: -1.019 local terms energy: -255.943840 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -39.539 tors. eta vs tors. theta energy: -79.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -852.726224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.726224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.726224 (E_RNA) where: Base-Base interactions energy: -617.125 where: short stacking energy: -260.751 Base-Backbone interact. energy: -1.137 local terms energy: -234.464772 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -53.350 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -65.842 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: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -848.342733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.342733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.342733 (E_RNA) where: Base-Base interactions energy: -606.245 where: short stacking energy: -263.015 Base-Backbone interact. energy: -1.486 local terms energy: -240.611812 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -76.934 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: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -753.554193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.554193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.554193 (E_RNA) where: Base-Base interactions energy: -521.634 where: short stacking energy: -212.265 Base-Backbone interact. energy: -0.543 local terms energy: -231.376545 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -48.117 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -57.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -741.938174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.938174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.938174 (E_RNA) where: Base-Base interactions energy: -506.506 where: short stacking energy: -225.046 Base-Backbone interact. energy: -0.254 local terms energy: -235.177942 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -53.813 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -67.294 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: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -673.168282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.168282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.168282 (E_RNA) where: Base-Base interactions energy: -469.892 where: short stacking energy: -200.544 Base-Backbone interact. energy: -1.204 local terms energy: -202.072404 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -56.877 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: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -582.689471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.689471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.689471 (E_RNA) where: Base-Base interactions energy: -383.734 where: short stacking energy: -177.749 Base-Backbone interact. energy: -0.385 local terms energy: -198.570378 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -473.556707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.556707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.556707 (E_RNA) where: Base-Base interactions energy: -311.124 where: short stacking energy: -155.106 Base-Backbone interact. energy: -0.156 local terms energy: -162.276996 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -32.888 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: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -489.821022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.821022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.821022 (E_RNA) where: Base-Base interactions energy: -320.591 where: short stacking energy: -136.515 Base-Backbone interact. energy: -0.462 local terms energy: -168.768673 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -29.883 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: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -344.708904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.708904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.708904 (E_RNA) where: Base-Base interactions energy: -196.406 where: short stacking energy: -102.858 Base-Backbone interact. energy: 1.939 local terms energy: -150.241429 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -11.453 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: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -905.398505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.398505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.398505 (E_RNA) where: Base-Base interactions energy: -644.663 where: short stacking energy: -260.600 Base-Backbone interact. energy: 1.157 local terms energy: -261.892694 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -78.007 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: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -843.775388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.775388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.775388 (E_RNA) where: Base-Base interactions energy: -591.803 where: short stacking energy: -247.109 Base-Backbone interact. energy: -2.089 local terms energy: -249.882954 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -39.319 tors. eta vs tors. theta energy: -66.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -850.340348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.340348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.340348 (E_RNA) where: Base-Base interactions energy: -596.337 where: short stacking energy: -256.753 Base-Backbone interact. energy: -0.918 local terms energy: -253.084648 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -79.220 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: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -759.629557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.629557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.629557 (E_RNA) where: Base-Base interactions energy: -527.861 where: short stacking energy: -229.272 Base-Backbone interact. energy: -0.108 local terms energy: -231.660318 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -63.729 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: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -735.591522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.591522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.591522 (E_RNA) where: Base-Base interactions energy: -514.050 where: short stacking energy: -207.538 Base-Backbone interact. energy: -0.653 local terms energy: -220.889015 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -58.240 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: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -662.193246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.193246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.193246 (E_RNA) where: Base-Base interactions energy: -452.937 where: short stacking energy: -197.729 Base-Backbone interact. energy: 2.945 local terms energy: -212.201249 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -56.463 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: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -578.252446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.252446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.252446 (E_RNA) where: Base-Base interactions energy: -381.899 where: short stacking energy: -177.438 Base-Backbone interact. energy: -0.236 local terms energy: -196.118109 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -486.673473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.673473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.673473 (E_RNA) where: Base-Base interactions energy: -322.588 where: short stacking energy: -139.068 Base-Backbone interact. energy: -1.266 local terms energy: -162.819874 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -30.457 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: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -435.212620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.212620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.212620 (E_RNA) where: Base-Base interactions energy: -270.882 where: short stacking energy: -126.195 Base-Backbone interact. energy: -0.390 local terms energy: -163.940678 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -53.985 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -21.088 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: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -359.846423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.846423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.846423 (E_RNA) where: Base-Base interactions energy: -213.929 where: short stacking energy: -83.183 Base-Backbone interact. energy: 0.130 local terms energy: -146.048069 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -15.316 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: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -897.913927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.913927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.913927 (E_RNA) where: Base-Base interactions energy: -648.365 where: short stacking energy: -262.669 Base-Backbone interact. energy: 1.949 local terms energy: -251.497957 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -56.674 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -79.792 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: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -849.616374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.616374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.616374 (E_RNA) where: Base-Base interactions energy: -602.737 where: short stacking energy: -256.675 Base-Backbone interact. energy: 2.479 local terms energy: -249.359054 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -54.108 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -69.700 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: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -860.164624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.164624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.164624 (E_RNA) where: Base-Base interactions energy: -598.905 where: short stacking energy: -259.920 Base-Backbone interact. energy: -0.475 local terms energy: -260.784764 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -55.556 flat angles P-C4'-P energy: -42.270 tors. eta vs tors. theta energy: -73.340 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: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -766.461716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.461716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.461716 (E_RNA) where: Base-Base interactions energy: -539.425 where: short stacking energy: -231.384 Base-Backbone interact. energy: 1.519 local terms energy: -228.556035 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -70.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -736.456539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.456539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.456539 (E_RNA) where: Base-Base interactions energy: -508.042 where: short stacking energy: -209.398 Base-Backbone interact. energy: -0.674 local terms energy: -227.740444 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -52.479 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: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -682.422831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.422831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.422831 (E_RNA) where: Base-Base interactions energy: -460.374 where: short stacking energy: -201.464 Base-Backbone interact. energy: -0.507 local terms energy: -221.542267 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -58.628 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: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -599.916779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.916779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.916779 (E_RNA) where: Base-Base interactions energy: -405.272 where: short stacking energy: -194.375 Base-Backbone interact. energy: -0.515 local terms energy: -194.130036 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -54.921 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: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -517.142782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.142782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.142782 (E_RNA) where: Base-Base interactions energy: -328.536 where: short stacking energy: -140.229 Base-Backbone interact. energy: -1.115 local terms energy: -187.491358 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -35.710 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: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -429.659750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.659750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.659750 (E_RNA) where: Base-Base interactions energy: -268.292 where: short stacking energy: -125.303 Base-Backbone interact. energy: -0.815 local terms energy: -160.552074 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -384.984371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.984371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.984371 (E_RNA) where: Base-Base interactions energy: -221.308 where: short stacking energy: -112.241 Base-Backbone interact. energy: -3.668 local terms energy: -160.008374 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -17.280 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: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -901.180130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.180130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.180130 (E_RNA) where: Base-Base interactions energy: -637.840 where: short stacking energy: -255.736 Base-Backbone interact. energy: -0.720 local terms energy: -262.620015 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -42.016 tors. eta vs tors. theta energy: -70.976 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: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -867.707746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.707746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.707746 (E_RNA) where: Base-Base interactions energy: -598.575 where: short stacking energy: -265.427 Base-Backbone interact. energy: -0.352 local terms energy: -268.780172 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -54.359 flat angles P-C4'-P energy: -43.923 tors. eta vs tors. theta energy: -81.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -851.433676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.433676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.433676 (E_RNA) where: Base-Base interactions energy: -601.502 where: short stacking energy: -253.766 Base-Backbone interact. energy: 0.256 local terms energy: -250.187522 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -52.285 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -77.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -776.341296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.341296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.341296 (E_RNA) where: Base-Base interactions energy: -553.205 where: short stacking energy: -237.816 Base-Backbone interact. energy: -0.394 local terms energy: -222.742371 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -37.912 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -61.261 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: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -759.274433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.274433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.274433 (E_RNA) where: Base-Base interactions energy: -531.662 where: short stacking energy: -230.079 Base-Backbone interact. energy: -0.139 local terms energy: -227.473072 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -64.206 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: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -617.810577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.810577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.810577 (E_RNA) where: Base-Base interactions energy: -388.291 where: short stacking energy: -192.300 Base-Backbone interact. energy: -1.164 local terms energy: -228.355845 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -48.706 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: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -674.142831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.142831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.142831 (E_RNA) where: Base-Base interactions energy: -457.593 where: short stacking energy: -210.968 Base-Backbone interact. energy: -0.002 local terms energy: -216.547516 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -60.109 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: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -522.464582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.464582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.464582 (E_RNA) where: Base-Base interactions energy: -324.841 where: short stacking energy: -127.505 Base-Backbone interact. energy: 1.628 local terms energy: -199.251306 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -30.572 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: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -409.278099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.278099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.278099 (E_RNA) where: Base-Base interactions energy: -242.413 where: short stacking energy: -106.899 Base-Backbone interact. energy: -0.726 local terms energy: -166.139431 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -22.950 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: 419 Temperature: 1.350000 Total energy: -416.175927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.175927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.175927 (E_RNA) where: Base-Base interactions energy: -253.411 where: short stacking energy: -119.558 Base-Backbone interact. energy: -1.220 local terms energy: -161.545209 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -888.437651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.437651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.437651 (E_RNA) where: Base-Base interactions energy: -625.063 where: short stacking energy: -256.405 Base-Backbone interact. energy: -0.460 local terms energy: -262.914356 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -57.695 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -79.294 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: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -865.868512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.868512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.868512 (E_RNA) where: Base-Base interactions energy: -597.454 where: short stacking energy: -255.211 Base-Backbone interact. energy: -0.881 local terms energy: -267.533170 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -55.039 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -79.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -787.828956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.828956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.828956 (E_RNA) where: Base-Base interactions energy: -555.475 where: short stacking energy: -217.396 Base-Backbone interact. energy: 0.637 local terms energy: -232.991016 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -59.950 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: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -825.236768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.236768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.236768 (E_RNA) where: Base-Base interactions energy: -589.486 where: short stacking energy: -248.953 Base-Backbone interact. energy: -0.383 local terms energy: -235.367496 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -62.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -723.523418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.523418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.523418 (E_RNA) where: Base-Base interactions energy: -509.602 where: short stacking energy: -219.440 Base-Backbone interact. energy: -0.166 local terms energy: -213.755546 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -58.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -618.231543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.231543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.231543 (E_RNA) where: Base-Base interactions energy: -393.877 where: short stacking energy: -193.500 Base-Backbone interact. energy: -0.339 local terms energy: -224.015436 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -60.211 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: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -639.874422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.874422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.874422 (E_RNA) where: Base-Base interactions energy: -442.375 where: short stacking energy: -178.602 Base-Backbone interact. energy: 0.045 local terms energy: -197.545017 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -39.531 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: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -506.600931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.600931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.600931 (E_RNA) where: Base-Base interactions energy: -324.321 where: short stacking energy: -159.075 Base-Backbone interact. energy: -0.250 local terms energy: -182.029938 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -32.920 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -408.798272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.798272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.798272 (E_RNA) where: Base-Base interactions energy: -255.643 where: short stacking energy: -112.597 Base-Backbone interact. energy: -0.451 local terms energy: -152.704424 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -18.918 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: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -316.246353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.246353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.246353 (E_RNA) where: Base-Base interactions energy: -168.520 where: short stacking energy: -82.278 Base-Backbone interact. energy: -0.015 local terms energy: -147.711853 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -9.430 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: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -888.222679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.222679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.222679 (E_RNA) where: Base-Base interactions energy: -629.337 where: short stacking energy: -264.835 Base-Backbone interact. energy: 1.268 local terms energy: -260.154402 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -41.705 tors. eta vs tors. theta energy: -77.081 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: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -864.884363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.884363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.884363 (E_RNA) where: Base-Base interactions energy: -613.285 where: short stacking energy: -260.778 Base-Backbone interact. energy: 0.265 local terms energy: -251.864346 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -54.788 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -75.444 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: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -798.560720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.560720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.560720 (E_RNA) where: Base-Base interactions energy: -559.433 where: short stacking energy: -245.768 Base-Backbone interact. energy: -0.236 local terms energy: -238.891474 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -65.455 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: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -825.915948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.915948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.915948 (E_RNA) where: Base-Base interactions energy: -582.725 where: short stacking energy: -249.228 Base-Backbone interact. energy: 0.863 local terms energy: -244.054729 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -67.876 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: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -734.553884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.553884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.553884 (E_RNA) where: Base-Base interactions energy: -513.996 where: short stacking energy: -222.010 Base-Backbone interact. energy: -0.675 local terms energy: -219.883003 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -60.071 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: 421 Temperature: 1.150000 Total energy: -623.804021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.804021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.804021 (E_RNA) where: Base-Base interactions energy: -423.779 where: short stacking energy: -200.418 Base-Backbone interact. energy: -0.578 local terms energy: -199.446908 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -47.304 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: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -561.271684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.271684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.271684 (E_RNA) where: Base-Base interactions energy: -365.692 where: short stacking energy: -166.123 Base-Backbone interact. energy: 0.336 local terms energy: -195.916232 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -39.446 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: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -472.933912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.933912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.933912 (E_RNA) where: Base-Base interactions energy: -295.991 where: short stacking energy: -134.891 Base-Backbone interact. energy: -0.607 local terms energy: -176.335443 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -33.955 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: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -424.820604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.820604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.820604 (E_RNA) where: Base-Base interactions energy: -260.441 where: short stacking energy: -125.503 Base-Backbone interact. energy: -2.250 local terms energy: -162.129265 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -23.479 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: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -326.155654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.155654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.155654 (E_RNA) where: Base-Base interactions energy: -192.455 where: short stacking energy: -98.983 Base-Backbone interact. energy: -0.409 local terms energy: -133.291067 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -15.272 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: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -896.072209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.072209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.072209 (E_RNA) where: Base-Base interactions energy: -634.551 where: short stacking energy: -259.171 Base-Backbone interact. energy: -1.199 local terms energy: -260.322511 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -41.728 tors. eta vs tors. theta energy: -74.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -860.227148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.227148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.227148 (E_RNA) where: Base-Base interactions energy: -599.159 where: short stacking energy: -253.859 Base-Backbone interact. energy: -0.133 local terms energy: -260.935736 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -76.532 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: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -848.886993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.886993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.886993 (E_RNA) where: Base-Base interactions energy: -598.361 where: short stacking energy: -248.828 Base-Backbone interact. energy: 3.787 local terms energy: -254.313098 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -71.768 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: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -762.882251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.882251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.882251 (E_RNA) where: Base-Base interactions energy: -547.924 where: short stacking energy: -214.731 Base-Backbone interact. energy: 0.531 local terms energy: -215.489294 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -38.939 tors. eta vs tors. theta energy: -55.886 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: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -741.747966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.747966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.747966 (E_RNA) where: Base-Base interactions energy: -525.754 where: short stacking energy: -219.770 Base-Backbone interact. energy: -1.194 local terms energy: -214.799471 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -67.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -636.397791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.397791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.397791 (E_RNA) where: Base-Base interactions energy: -443.249 where: short stacking energy: -191.343 Base-Backbone interact. energy: 1.217 local terms energy: -194.366534 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -513.206222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.206222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.206222 (E_RNA) where: Base-Base interactions energy: -345.101 where: short stacking energy: -166.354 Base-Backbone interact. energy: 0.713 local terms energy: -168.818877 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -19.277 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -462.525810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.525810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.525810 (E_RNA) where: Base-Base interactions energy: -304.209 where: short stacking energy: -132.862 Base-Backbone interact. energy: -0.170 local terms energy: -158.146757 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -21.528 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: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -416.256476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.256476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.256476 (E_RNA) where: Base-Base interactions energy: -243.549 where: short stacking energy: -128.139 Base-Backbone interact. energy: -0.150 local terms energy: -172.557535 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -29.144 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: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -328.166134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.166134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.166134 (E_RNA) where: Base-Base interactions energy: -199.564 where: short stacking energy: -120.051 Base-Backbone interact. energy: 1.094 local terms energy: -129.696765 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -15.399 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: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -882.603641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.603641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.603641 (E_RNA) where: Base-Base interactions energy: -623.678 where: short stacking energy: -252.565 Base-Backbone interact. energy: 0.078 local terms energy: -259.003677 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -56.460 flat angles P-C4'-P energy: -42.687 tors. eta vs tors. theta energy: -70.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -852.190883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.190883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.190883 (E_RNA) where: Base-Base interactions energy: -601.882 where: short stacking energy: -256.911 Base-Backbone interact. energy: -0.784 local terms energy: -249.525262 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -74.938 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: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -849.028452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.028452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.028452 (E_RNA) where: Base-Base interactions energy: -596.437 where: short stacking energy: -252.900 Base-Backbone interact. energy: -0.644 local terms energy: -251.947029 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -73.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -784.656556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.656556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.656556 (E_RNA) where: Base-Base interactions energy: -549.558 where: short stacking energy: -228.198 Base-Backbone interact. energy: -1.976 local terms energy: -233.122962 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -50.481 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -66.444 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: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -753.034082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.034082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.034082 (E_RNA) where: Base-Base interactions energy: -543.134 where: short stacking energy: -224.151 Base-Backbone interact. energy: -0.494 local terms energy: -209.406017 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -58.944 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: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -639.762267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.762267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.762267 (E_RNA) where: Base-Base interactions energy: -421.356 where: short stacking energy: -200.315 Base-Backbone interact. energy: -1.050 local terms energy: -217.355653 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -55.588 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -48.195 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: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -545.109785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.109785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.109785 (E_RNA) where: Base-Base interactions energy: -352.236 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.410 local terms energy: -192.463995 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -35.783 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: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -542.585054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.585054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.585054 (E_RNA) where: Base-Base interactions energy: -365.468 where: short stacking energy: -172.953 Base-Backbone interact. energy: -1.467 local terms energy: -175.650289 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -42.131 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: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -405.342812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.342812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.342812 (E_RNA) where: Base-Base interactions energy: -263.127 where: short stacking energy: -139.666 Base-Backbone interact. energy: -2.098 local terms energy: -140.118195 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -20.483 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: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -331.672761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.672761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.672761 (E_RNA) where: Base-Base interactions energy: -188.444 where: short stacking energy: -94.432 Base-Backbone interact. energy: 1.714 local terms energy: -144.943529 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -13.572 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: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -887.837489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.837489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.837489 (E_RNA) where: Base-Base interactions energy: -633.977 where: short stacking energy: -253.740 Base-Backbone interact. energy: -0.853 local terms energy: -253.008177 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -53.869 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -70.882 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: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -858.604565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.604565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.604565 (E_RNA) where: Base-Base interactions energy: -594.451 where: short stacking energy: -245.369 Base-Backbone interact. energy: -0.084 local terms energy: -264.069666 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -55.462 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -73.493 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: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -852.291566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.291566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.291566 (E_RNA) where: Base-Base interactions energy: -603.922 where: short stacking energy: -252.418 Base-Backbone interact. energy: 1.202 local terms energy: -249.571842 where: bonds (distance) C4'-P energy: -47.468 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -53.764 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -74.861 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: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -743.721074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.721074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.721074 (E_RNA) where: Base-Base interactions energy: -521.429 where: short stacking energy: -212.103 Base-Backbone interact. energy: -0.194 local terms energy: -222.098341 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -51.221 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: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -741.223701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.223701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.223701 (E_RNA) where: Base-Base interactions energy: -514.665 where: short stacking energy: -214.065 Base-Backbone interact. energy: -0.732 local terms energy: -225.826274 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -59.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -638.904300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.904300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.904300 (E_RNA) where: Base-Base interactions energy: -432.132 where: short stacking energy: -206.893 Base-Backbone interact. energy: -1.636 local terms energy: -205.136124 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -57.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -562.817807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.817807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.817807 (E_RNA) where: Base-Base interactions energy: -367.188 where: short stacking energy: -167.992 Base-Backbone interact. energy: -1.463 local terms energy: -194.166925 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -521.544586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.544586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.544586 (E_RNA) where: Base-Base interactions energy: -328.417 where: short stacking energy: -152.489 Base-Backbone interact. energy: 0.915 local terms energy: -194.042331 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -47.558 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -39.616 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: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -332.162572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.162572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.162572 (E_RNA) where: Base-Base interactions energy: -210.379 where: short stacking energy: -110.385 Base-Backbone interact. energy: 0.166 local terms energy: -121.949832 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -3.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -397.234153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.234153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.234153 (E_RNA) where: Base-Base interactions energy: -252.348 where: short stacking energy: -120.012 Base-Backbone interact. energy: -1.212 local terms energy: -143.674258 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -10.997 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: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -890.334996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.334996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.334996 (E_RNA) where: Base-Base interactions energy: -617.573 where: short stacking energy: -254.059 Base-Backbone interact. energy: -0.369 local terms energy: -272.392629 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -53.691 flat angles C4'-P-C4' energy: -54.967 flat angles P-C4'-P energy: -41.930 tors. eta vs tors. theta energy: -73.210 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: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -866.933429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.933429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.933429 (E_RNA) where: Base-Base interactions energy: -605.199 where: short stacking energy: -253.759 Base-Backbone interact. energy: -0.470 local terms energy: -261.264538 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -55.112 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -71.211 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: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -843.929270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.929270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.929270 (E_RNA) where: Base-Base interactions energy: -577.924 where: short stacking energy: -237.622 Base-Backbone interact. energy: -0.778 local terms energy: -265.226977 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -55.405 flat angles C4'-P-C4' energy: -54.267 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -74.305 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: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -769.136706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.136706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.136706 (E_RNA) where: Base-Base interactions energy: -527.371 where: short stacking energy: -233.217 Base-Backbone interact. energy: 0.647 local terms energy: -242.413080 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -69.039 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: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -739.855037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.855037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.855037 (E_RNA) where: Base-Base interactions energy: -521.652 where: short stacking energy: -207.944 Base-Backbone interact. energy: 1.069 local terms energy: -219.272477 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -52.101 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -53.493 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: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -642.011995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.011995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.011995 (E_RNA) where: Base-Base interactions energy: -422.083 where: short stacking energy: -186.472 Base-Backbone interact. energy: -0.486 local terms energy: -219.443257 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -50.471 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: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -558.943923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.943923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.943923 (E_RNA) where: Base-Base interactions energy: -352.333 where: short stacking energy: -158.831 Base-Backbone interact. energy: 0.546 local terms energy: -207.156683 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -42.462 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: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -540.994690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.994690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.994690 (E_RNA) where: Base-Base interactions energy: -351.822 where: short stacking energy: -161.082 Base-Backbone interact. energy: 2.489 local terms energy: -191.661020 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -41.343 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: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -345.367857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.367857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.367857 (E_RNA) where: Base-Base interactions energy: -178.661 where: short stacking energy: -98.417 Base-Backbone interact. energy: -0.568 local terms energy: -166.138839 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -19.633 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: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -361.712752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.712752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.712752 (E_RNA) where: Base-Base interactions energy: -214.144 where: short stacking energy: -92.725 Base-Backbone interact. energy: -0.762 local terms energy: -146.806867 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -13.717 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: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -881.398475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.398475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.398475 (E_RNA) where: Base-Base interactions energy: -628.979 where: short stacking energy: -253.186 Base-Backbone interact. energy: -0.313 local terms energy: -252.107147 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -53.639 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -74.340 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: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -869.157994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.157994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.157994 (E_RNA) where: Base-Base interactions energy: -604.205 where: short stacking energy: -253.984 Base-Backbone interact. energy: -1.266 local terms energy: -263.686944 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -46.653 tors. eta vs tors. theta energy: -72.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -861.806522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.806522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.806522 (E_RNA) where: Base-Base interactions energy: -609.746 where: short stacking energy: -255.067 Base-Backbone interact. energy: -0.748 local terms energy: -251.312265 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -77.520 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: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -749.608202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.608202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.608202 (E_RNA) where: Base-Base interactions energy: -528.797 where: short stacking energy: -234.115 Base-Backbone interact. energy: -0.724 local terms energy: -220.087136 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -41.281 tors. eta vs tors. theta energy: -64.949 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: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -761.590085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.590085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.590085 (E_RNA) where: Base-Base interactions energy: -534.182 where: short stacking energy: -220.645 Base-Backbone interact. energy: 0.937 local terms energy: -228.345160 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -56.752 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: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -636.240220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.240220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.240220 (E_RNA) where: Base-Base interactions energy: -426.454 where: short stacking energy: -193.132 Base-Backbone interact. energy: -0.861 local terms energy: -208.924844 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -30.265 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -568.628201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.628201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.628201 (E_RNA) where: Base-Base interactions energy: -391.879 where: short stacking energy: -170.750 Base-Backbone interact. energy: 0.591 local terms energy: -177.340501 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -38.061 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: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -520.502427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.502427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.502427 (E_RNA) where: Base-Base interactions energy: -343.850 where: short stacking energy: -144.685 Base-Backbone interact. energy: -0.791 local terms energy: -175.861839 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -34.663 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: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -420.915082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.915082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.915082 (E_RNA) where: Base-Base interactions energy: -266.490 where: short stacking energy: -128.075 Base-Backbone interact. energy: -0.239 local terms energy: -154.186174 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -323.016356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.016356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.016356 (E_RNA) where: Base-Base interactions energy: -186.791 where: short stacking energy: -110.931 Base-Backbone interact. energy: -1.024 local terms energy: -135.201430 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -9.012 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: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -886.895589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.895589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.895589 (E_RNA) where: Base-Base interactions energy: -624.309 where: short stacking energy: -248.668 Base-Backbone interact. energy: -1.249 local terms energy: -261.337612 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -74.844 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: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -851.892892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.892892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.892892 (E_RNA) where: Base-Base interactions energy: -601.456 where: short stacking energy: -258.531 Base-Backbone interact. energy: 0.528 local terms energy: -250.964401 where: bonds (distance) C4'-P energy: -51.955 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -76.372 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: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -854.934920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.934920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.934920 (E_RNA) where: Base-Base interactions energy: -595.302 where: short stacking energy: -255.023 Base-Backbone interact. energy: -0.434 local terms energy: -259.198264 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -75.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -761.652230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.652230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.652230 (E_RNA) where: Base-Base interactions energy: -528.832 where: short stacking energy: -230.294 Base-Backbone interact. energy: -0.580 local terms energy: -232.239937 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -71.136 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: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -777.700037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.700037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.700037 (E_RNA) where: Base-Base interactions energy: -543.303 where: short stacking energy: -232.322 Base-Backbone interact. energy: -0.710 local terms energy: -233.686472 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -52.825 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -63.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -650.972843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.972843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.972843 (E_RNA) where: Base-Base interactions energy: -423.279 where: short stacking energy: -195.245 Base-Backbone interact. energy: -0.645 local terms energy: -227.049412 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -62.597 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: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -594.067781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.067781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.067781 (E_RNA) where: Base-Base interactions energy: -389.131 where: short stacking energy: -182.995 Base-Backbone interact. energy: 0.239 local terms energy: -205.175494 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -48.248 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: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -495.397366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.397366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.397366 (E_RNA) where: Base-Base interactions energy: -317.944 where: short stacking energy: -139.882 Base-Backbone interact. energy: -1.901 local terms energy: -175.552925 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -28.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -390.952548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.952548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.952548 (E_RNA) where: Base-Base interactions energy: -223.843 where: short stacking energy: -119.426 Base-Backbone interact. energy: -0.460 local terms energy: -166.649719 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -16.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -328.340105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.340105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.340105 (E_RNA) where: Base-Base interactions energy: -193.518 where: short stacking energy: -109.992 Base-Backbone interact. energy: -1.134 local terms energy: -133.688730 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -904.016276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.016276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.016276 (E_RNA) where: Base-Base interactions energy: -640.177 where: short stacking energy: -261.064 Base-Backbone interact. energy: -0.962 local terms energy: -262.877066 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -73.902 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: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -847.963554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.963554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.963554 (E_RNA) where: Base-Base interactions energy: -585.060 where: short stacking energy: -253.480 Base-Backbone interact. energy: -0.230 local terms energy: -262.673304 where: bonds (distance) C4'-P energy: -53.770 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -74.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -847.833966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.833966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.833966 (E_RNA) where: Base-Base interactions energy: -595.072 where: short stacking energy: -248.595 Base-Backbone interact. energy: -0.581 local terms energy: -252.181421 where: bonds (distance) C4'-P energy: -52.162 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -73.173 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: 428 Temperature: 1.050000 Total energy: -773.595977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.595977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.595977 (E_RNA) where: Base-Base interactions energy: -528.565 where: short stacking energy: -226.835 Base-Backbone interact. energy: 3.216 local terms energy: -248.247103 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -54.197 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -66.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -783.695655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.695655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.695655 (E_RNA) where: Base-Base interactions energy: -544.751 where: short stacking energy: -214.188 Base-Backbone interact. energy: -1.595 local terms energy: -237.349376 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -58.749 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: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -641.589340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.589340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.589340 (E_RNA) where: Base-Base interactions energy: -440.372 where: short stacking energy: -194.054 Base-Backbone interact. energy: -0.038 local terms energy: -201.179238 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -47.174 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: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -544.329303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.329303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.329303 (E_RNA) where: Base-Base interactions energy: -347.635 where: short stacking energy: -160.132 Base-Backbone interact. energy: 1.108 local terms energy: -197.801854 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -530.572757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.572757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.572757 (E_RNA) where: Base-Base interactions energy: -339.680 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.401 local terms energy: -190.492075 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -42.759 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: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -338.840742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.840742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.840742 (E_RNA) where: Base-Base interactions energy: -177.310 where: short stacking energy: -101.903 Base-Backbone interact. energy: -0.374 local terms energy: -161.157000 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -16.329 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: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -380.681118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.681118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.681118 (E_RNA) where: Base-Base interactions energy: -262.007 where: short stacking energy: -111.012 Base-Backbone interact. energy: 2.237 local terms energy: -120.910371 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -11.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -891.319103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.319103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.319103 (E_RNA) where: Base-Base interactions energy: -629.297 where: short stacking energy: -255.847 Base-Backbone interact. energy: 0.043 local terms energy: -262.064657 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -58.040 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -74.578 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: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -868.361559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.361559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.361559 (E_RNA) where: Base-Base interactions energy: -607.740 where: short stacking energy: -262.368 Base-Backbone interact. energy: -1.043 local terms energy: -259.578108 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -56.269 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -78.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -839.051007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.051007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.051007 (E_RNA) where: Base-Base interactions energy: -580.512 where: short stacking energy: -238.707 Base-Backbone interact. energy: -0.469 local terms energy: -258.069585 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -73.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -784.052689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.052689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.052689 (E_RNA) where: Base-Base interactions energy: -553.861 where: short stacking energy: -234.764 Base-Backbone interact. energy: -0.329 local terms energy: -229.862021 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -67.175 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: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -770.239723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.239723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.239723 (E_RNA) where: Base-Base interactions energy: -555.905 where: short stacking energy: -212.453 Base-Backbone interact. energy: -2.324 local terms energy: -212.009951 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -57.798 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: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -703.428279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.428279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.428279 (E_RNA) where: Base-Base interactions energy: -477.465 where: short stacking energy: -208.492 Base-Backbone interact. energy: 0.977 local terms energy: -226.940285 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -57.713 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: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -537.125959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.125959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.125959 (E_RNA) where: Base-Base interactions energy: -338.958 where: short stacking energy: -157.921 Base-Backbone interact. energy: -0.431 local terms energy: -197.736721 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -41.133 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: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -481.841067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.841067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.841067 (E_RNA) where: Base-Base interactions energy: -313.320 where: short stacking energy: -130.315 Base-Backbone interact. energy: -1.162 local terms energy: -167.359437 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -24.667 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: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -341.423977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.423977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.423977 (E_RNA) where: Base-Base interactions energy: -182.638 where: short stacking energy: -108.195 Base-Backbone interact. energy: -0.042 local terms energy: -158.743844 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -20.702 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: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -419.720392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.720392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.720392 (E_RNA) where: Base-Base interactions energy: -252.364 where: short stacking energy: -116.370 Base-Backbone interact. energy: -1.105 local terms energy: -166.251292 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -17.556 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: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -880.326266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.326266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.326266 (E_RNA) where: Base-Base interactions energy: -626.254 where: short stacking energy: -254.484 Base-Backbone interact. energy: 0.371 local terms energy: -254.443060 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -55.343 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -76.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -852.882544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.882544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.882544 (E_RNA) where: Base-Base interactions energy: -586.673 where: short stacking energy: -251.834 Base-Backbone interact. energy: -0.119 local terms energy: -266.090581 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -54.051 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -77.023 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: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -828.976275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.976275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.976275 (E_RNA) where: Base-Base interactions energy: -577.552 where: short stacking energy: -241.269 Base-Backbone interact. energy: -0.076 local terms energy: -251.347867 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -68.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -761.351424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.351424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.351424 (E_RNA) where: Base-Base interactions energy: -533.836 where: short stacking energy: -220.913 Base-Backbone interact. energy: -0.454 local terms energy: -227.061471 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -59.596 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: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -767.494314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.494314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.494314 (E_RNA) where: Base-Base interactions energy: -534.458 where: short stacking energy: -216.491 Base-Backbone interact. energy: -1.116 local terms energy: -231.920232 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -59.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -692.680274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.680274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.680274 (E_RNA) where: Base-Base interactions energy: -470.725 where: short stacking energy: -209.973 Base-Backbone interact. energy: -0.043 local terms energy: -221.912499 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -64.607 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: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -550.737729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.737729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.737729 (E_RNA) where: Base-Base interactions energy: -373.573 where: short stacking energy: -153.185 Base-Backbone interact. energy: -0.506 local terms energy: -176.658491 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -27.118 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: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -514.139804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.139804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.139804 (E_RNA) where: Base-Base interactions energy: -339.868 where: short stacking energy: -156.410 Base-Backbone interact. energy: 2.972 local terms energy: -177.244062 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -31.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -430.159288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.159288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.159288 (E_RNA) where: Base-Base interactions energy: -286.142 where: short stacking energy: -118.145 Base-Backbone interact. energy: 1.806 local terms energy: -145.823312 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -14.651 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: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -323.292416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.292416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.292416 (E_RNA) where: Base-Base interactions energy: -179.974 where: short stacking energy: -83.874 Base-Backbone interact. energy: 0.153 local terms energy: -143.471384 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -9.785 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: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -889.206662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.206662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.206662 (E_RNA) where: Base-Base interactions energy: -628.677 where: short stacking energy: -255.671 Base-Backbone interact. energy: -1.051 local terms energy: -259.479012 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -53.428 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -77.416 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: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -855.292919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.292919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.292919 (E_RNA) where: Base-Base interactions energy: -608.629 where: short stacking energy: -253.275 Base-Backbone interact. energy: 0.496 local terms energy: -247.160079 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -59.945 flat angles P-C4'-P energy: -37.336 tors. eta vs tors. theta energy: -70.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -835.020291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.020291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.020291 (E_RNA) where: Base-Base interactions energy: -592.378 where: short stacking energy: -244.659 Base-Backbone interact. energy: -0.797 local terms energy: -241.846075 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -71.591 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: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -775.260485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.260485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.260485 (E_RNA) where: Base-Base interactions energy: -543.039 where: short stacking energy: -226.465 Base-Backbone interact. energy: -0.623 local terms energy: -231.598740 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -52.302 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -54.948 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: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -719.534301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.534301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.534301 (E_RNA) where: Base-Base interactions energy: -494.922 where: short stacking energy: -196.766 Base-Backbone interact. energy: -0.387 local terms energy: -224.225419 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -55.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -682.326918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.326918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.326918 (E_RNA) where: Base-Base interactions energy: -469.218 where: short stacking energy: -203.361 Base-Backbone interact. energy: 1.576 local terms energy: -214.684807 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -57.820 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: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -556.961313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.961313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.961313 (E_RNA) where: Base-Base interactions energy: -384.431 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.760 local terms energy: -171.770301 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -31.913 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: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -484.613622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.613622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.613622 (E_RNA) where: Base-Base interactions energy: -335.873 where: short stacking energy: -134.841 Base-Backbone interact. energy: -1.429 local terms energy: -147.311896 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -19.831 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: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -508.648634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.648634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.648634 (E_RNA) where: Base-Base interactions energy: -311.164 where: short stacking energy: -137.657 Base-Backbone interact. energy: -0.009 local terms energy: -197.475612 where: bonds (distance) C4'-P energy: -44.132 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -35.550 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: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -315.918308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.918308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.918308 (E_RNA) where: Base-Base interactions energy: -182.296 where: short stacking energy: -100.411 Base-Backbone interact. energy: 0.455 local terms energy: -134.076817 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -11.952 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: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -900.362954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.362954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.362954 (E_RNA) where: Base-Base interactions energy: -627.209 where: short stacking energy: -252.102 Base-Backbone interact. energy: -0.628 local terms energy: -272.525634 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -55.422 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -81.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -846.422377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.422377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.422377 (E_RNA) where: Base-Base interactions energy: -592.901 where: short stacking energy: -254.847 Base-Backbone interact. energy: -0.156 local terms energy: -253.365317 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -74.547 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: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -831.888532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.888532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.888532 (E_RNA) where: Base-Base interactions energy: -588.661 where: short stacking energy: -239.586 Base-Backbone interact. energy: -0.418 local terms energy: -242.809888 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -71.256 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: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -755.497920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.497920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.497920 (E_RNA) where: Base-Base interactions energy: -539.622 where: short stacking energy: -222.485 Base-Backbone interact. energy: -0.855 local terms energy: -215.020248 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -59.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -744.427282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.427282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.427282 (E_RNA) where: Base-Base interactions energy: -524.227 where: short stacking energy: -209.660 Base-Backbone interact. energy: -0.661 local terms energy: -219.539673 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -53.965 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -55.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -658.356774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.356774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.356774 (E_RNA) where: Base-Base interactions energy: -464.062 where: short stacking energy: -198.497 Base-Backbone interact. energy: -0.862 local terms energy: -193.432838 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -57.006 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: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -544.312677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.312677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.312677 (E_RNA) where: Base-Base interactions energy: -366.155 where: short stacking energy: -174.019 Base-Backbone interact. energy: -0.276 local terms energy: -177.881732 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -516.701287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.701287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.701287 (E_RNA) where: Base-Base interactions energy: -338.726 where: short stacking energy: -135.103 Base-Backbone interact. energy: 0.668 local terms energy: -178.643431 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -29.184 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: 432 Temperature: 1.300000 Total energy: -557.584126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.584126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.584126 (E_RNA) where: Base-Base interactions energy: -362.886 where: short stacking energy: -150.776 Base-Backbone interact. energy: 1.423 local terms energy: -196.121467 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -320.642821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.642821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.642821 (E_RNA) where: Base-Base interactions energy: -178.374 where: short stacking energy: -100.850 Base-Backbone interact. energy: -0.087 local terms energy: -142.181424 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -8.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -889.623136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.623136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.623136 (E_RNA) where: Base-Base interactions energy: -616.732 where: short stacking energy: -255.199 Base-Backbone interact. energy: 1.406 local terms energy: -274.297963 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -61.280 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -78.374 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: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -868.365155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.365155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.365155 (E_RNA) where: Base-Base interactions energy: -610.275 where: short stacking energy: -260.002 Base-Backbone interact. energy: -0.550 local terms energy: -257.540390 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -55.413 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -75.787 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: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -843.728887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.728887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.728887 (E_RNA) where: Base-Base interactions energy: -608.225 where: short stacking energy: -257.675 Base-Backbone interact. energy: -1.469 local terms energy: -234.034555 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -73.339 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: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -747.791988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.791988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.791988 (E_RNA) where: Base-Base interactions energy: -517.245 where: short stacking energy: -215.013 Base-Backbone interact. energy: -0.250 local terms energy: -230.297070 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -38.996 tors. eta vs tors. theta energy: -60.214 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: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -761.644824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.644824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.644824 (E_RNA) where: Base-Base interactions energy: -526.915 where: short stacking energy: -223.342 Base-Backbone interact. energy: -0.096 local terms energy: -234.633419 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -54.544 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -61.568 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: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -696.491718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.491718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.491718 (E_RNA) where: Base-Base interactions energy: -466.684 where: short stacking energy: -211.069 Base-Backbone interact. energy: -0.037 local terms energy: -229.771316 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -63.941 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: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -584.109635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.109635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.109635 (E_RNA) where: Base-Base interactions energy: -393.223 where: short stacking energy: -184.096 Base-Backbone interact. energy: -0.551 local terms energy: -190.335439 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -46.540 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: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -531.552768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.552768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.552768 (E_RNA) where: Base-Base interactions energy: -359.671 where: short stacking energy: -142.026 Base-Backbone interact. energy: -0.477 local terms energy: -171.404599 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -30.799 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: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -512.027610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.027610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.027610 (E_RNA) where: Base-Base interactions energy: -333.966 where: short stacking energy: -145.902 Base-Backbone interact. energy: 1.042 local terms energy: -179.103162 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -15.059 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: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -321.654717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.654717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.654717 (E_RNA) where: Base-Base interactions energy: -188.941 where: short stacking energy: -104.914 Base-Backbone interact. energy: -0.966 local terms energy: -131.747717 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -888.465520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.465520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.465520 (E_RNA) where: Base-Base interactions energy: -623.967 where: short stacking energy: -251.418 Base-Backbone interact. energy: -1.205 local terms energy: -263.293594 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -54.252 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -73.096 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: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -852.691833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.691833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.691833 (E_RNA) where: Base-Base interactions energy: -597.003 where: short stacking energy: -255.430 Base-Backbone interact. energy: -0.260 local terms energy: -255.428510 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -34.941 tors. eta vs tors. theta energy: -75.979 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: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -854.061899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.061899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.061899 (E_RNA) where: Base-Base interactions energy: -605.238 where: short stacking energy: -250.407 Base-Backbone interact. energy: 0.817 local terms energy: -249.641541 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -54.785 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -72.962 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: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -753.395961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.395961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.395961 (E_RNA) where: Base-Base interactions energy: -523.832 where: short stacking energy: -219.343 Base-Backbone interact. energy: -0.292 local terms energy: -229.272490 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -51.255 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -57.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -769.390357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.390357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.390357 (E_RNA) where: Base-Base interactions energy: -550.717 where: short stacking energy: -235.221 Base-Backbone interact. energy: -0.714 local terms energy: -217.958989 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -61.586 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: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -669.970245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.970245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.970245 (E_RNA) where: Base-Base interactions energy: -462.118 where: short stacking energy: -217.997 Base-Backbone interact. energy: -1.614 local terms energy: -206.238262 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -57.160 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: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -577.200511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.200511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.200511 (E_RNA) where: Base-Base interactions energy: -383.904 where: short stacking energy: -164.693 Base-Backbone interact. energy: 0.275 local terms energy: -193.571776 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -29.474 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: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -557.986649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.986649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.986649 (E_RNA) where: Base-Base interactions energy: -378.151 where: short stacking energy: -161.643 Base-Backbone interact. energy: -1.121 local terms energy: -178.714990 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -35.225 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: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -474.632376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.632376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.632376 (E_RNA) where: Base-Base interactions energy: -286.832 where: short stacking energy: -132.293 Base-Backbone interact. energy: 0.685 local terms energy: -188.485139 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -31.184 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: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -278.708111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.708111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.708111 (E_RNA) where: Base-Base interactions energy: -163.545 where: short stacking energy: -85.362 Base-Backbone interact. energy: -0.565 local terms energy: -114.597686 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: 8.692 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: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -887.817753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.817753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.817753 (E_RNA) where: Base-Base interactions energy: -627.742 where: short stacking energy: -254.598 Base-Backbone interact. energy: 0.717 local terms energy: -260.792474 where: bonds (distance) C4'-P energy: -51.156 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -41.158 tors. eta vs tors. theta energy: -73.113 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: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -864.102549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.102549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.102549 (E_RNA) where: Base-Base interactions energy: -607.746 where: short stacking energy: -257.914 Base-Backbone interact. energy: 0.059 local terms energy: -256.415483 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -74.374 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: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -825.571059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.571059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.571059 (E_RNA) where: Base-Base interactions energy: -574.618 where: short stacking energy: -244.457 Base-Backbone interact. energy: -1.213 local terms energy: -249.739344 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -75.461 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: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -795.142118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.142118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.142118 (E_RNA) where: Base-Base interactions energy: -554.854 where: short stacking energy: -233.356 Base-Backbone interact. energy: -0.767 local terms energy: -239.521405 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -63.902 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: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -742.430723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.430723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.430723 (E_RNA) where: Base-Base interactions energy: -501.200 where: short stacking energy: -226.597 Base-Backbone interact. energy: -1.363 local terms energy: -239.868366 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -49.131 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -66.636 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: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -668.807168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.807168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.807168 (E_RNA) where: Base-Base interactions energy: -455.272 where: short stacking energy: -211.762 Base-Backbone interact. energy: -0.308 local terms energy: -213.226745 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -60.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -584.063174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.063174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.063174 (E_RNA) where: Base-Base interactions energy: -381.933 where: short stacking energy: -162.282 Base-Backbone interact. energy: -1.180 local terms energy: -200.950514 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -40.208 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: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -553.609664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.609664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.609664 (E_RNA) where: Base-Base interactions energy: -365.351 where: short stacking energy: -152.616 Base-Backbone interact. energy: -0.430 local terms energy: -187.828727 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -46.334 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -33.106 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: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -412.914528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.914528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.914528 (E_RNA) where: Base-Base interactions energy: -272.460 where: short stacking energy: -100.255 Base-Backbone interact. energy: -0.237 local terms energy: -140.217165 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -13.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -339.840274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.840274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.840274 (E_RNA) where: Base-Base interactions energy: -180.995 where: short stacking energy: -90.234 Base-Backbone interact. energy: -1.212 local terms energy: -157.633381 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -22.450 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -884.815421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.815421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.815421 (E_RNA) where: Base-Base interactions energy: -627.106 where: short stacking energy: -260.571 Base-Backbone interact. energy: 1.380 local terms energy: -259.089016 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -51.280 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -75.748 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: 436 Temperature: 0.950000 Total energy: -861.815623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.815623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.815623 (E_RNA) where: Base-Base interactions energy: -607.281 where: short stacking energy: -257.396 Base-Backbone interact. energy: -0.424 local terms energy: -254.110606 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -75.418 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: 436 Temperature: 1.000000 Total energy: -815.575860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.575860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.575860 (E_RNA) where: Base-Base interactions energy: -574.150 where: short stacking energy: -233.287 Base-Backbone interact. energy: -1.082 local terms energy: -240.344339 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -52.172 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -67.563 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: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -839.644706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.644706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.644706 (E_RNA) where: Base-Base interactions energy: -590.633 where: short stacking energy: -230.566 Base-Backbone interact. energy: -0.450 local terms energy: -248.561809 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -67.485 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: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -745.557934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.557934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.557934 (E_RNA) where: Base-Base interactions energy: -525.914 where: short stacking energy: -219.448 Base-Backbone interact. energy: -0.359 local terms energy: -219.284194 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -61.436 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: 436 Temperature: 1.150000 Total energy: -686.961251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.961251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.961251 (E_RNA) where: Base-Base interactions energy: -453.121 where: short stacking energy: -224.466 Base-Backbone interact. energy: -0.285 local terms energy: -233.555353 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -63.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -570.955062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.955062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.955062 (E_RNA) where: Base-Base interactions energy: -389.615 where: short stacking energy: -161.044 Base-Backbone interact. energy: -1.294 local terms energy: -180.046530 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -44.521 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: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -557.525358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.525358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.525358 (E_RNA) where: Base-Base interactions energy: -366.899 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.313 local terms energy: -190.313673 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -52.914 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -347.192465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.192465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.192465 (E_RNA) where: Base-Base interactions energy: -185.491 where: short stacking energy: -101.387 Base-Backbone interact. energy: 0.910 local terms energy: -162.611570 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -29.481 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: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -352.593550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.593550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.593550 (E_RNA) where: Base-Base interactions energy: -212.300 where: short stacking energy: -114.932 Base-Backbone interact. energy: 3.559 local terms energy: -143.852118 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -13.750 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: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -897.773950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.773950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.773950 (E_RNA) where: Base-Base interactions energy: -638.015 where: short stacking energy: -270.214 Base-Backbone interact. energy: 0.029 local terms energy: -259.787821 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -51.501 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -75.342 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: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -868.197325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.197325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.197325 (E_RNA) where: Base-Base interactions energy: -595.231 where: short stacking energy: -244.103 Base-Backbone interact. energy: -0.109 local terms energy: -272.857360 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -54.678 flat angles P-C4'-P energy: -41.065 tors. eta vs tors. theta energy: -77.119 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: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -814.288183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.288183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.288183 (E_RNA) where: Base-Base interactions energy: -576.392 where: short stacking energy: -244.362 Base-Backbone interact. energy: -1.308 local terms energy: -236.587668 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -64.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -823.159134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.159134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.159134 (E_RNA) where: Base-Base interactions energy: -572.256 where: short stacking energy: -245.577 Base-Backbone interact. energy: -1.120 local terms energy: -249.783555 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -72.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -783.966309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.966309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.966309 (E_RNA) where: Base-Base interactions energy: -552.222 where: short stacking energy: -239.503 Base-Backbone interact. energy: -0.126 local terms energy: -231.618151 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -63.879 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: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -670.761655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.761655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.761655 (E_RNA) where: Base-Base interactions energy: -458.653 where: short stacking energy: -209.757 Base-Backbone interact. energy: -0.491 local terms energy: -211.618391 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -58.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -587.219895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.219895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.219895 (E_RNA) where: Base-Base interactions energy: -388.432 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.464 local terms energy: -198.323216 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -42.755 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: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -559.118283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.118283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.118283 (E_RNA) where: Base-Base interactions energy: -375.375 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.986 local terms energy: -182.757954 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -31.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -346.012664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.012664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.012664 (E_RNA) where: Base-Base interactions energy: -192.898 where: short stacking energy: -101.089 Base-Backbone interact. energy: -0.967 local terms energy: -152.146870 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -8.303 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: 437 Temperature: 1.350000 Total energy: -388.689707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.689707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.689707 (E_RNA) where: Base-Base interactions energy: -230.083 where: short stacking energy: -119.201 Base-Backbone interact. energy: 0.248 local terms energy: -158.853749 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -17.839 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: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -897.649036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.649036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.649036 (E_RNA) where: Base-Base interactions energy: -637.293 where: short stacking energy: -259.561 Base-Backbone interact. energy: -0.523 local terms energy: -259.832990 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -56.775 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -74.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -858.083022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.083022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.083022 (E_RNA) where: Base-Base interactions energy: -601.189 where: short stacking energy: -244.970 Base-Backbone interact. energy: -0.407 local terms energy: -256.487310 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -53.769 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -77.996 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: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -816.708466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.708466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.708466 (E_RNA) where: Base-Base interactions energy: -572.865 where: short stacking energy: -250.047 Base-Backbone interact. energy: 0.869 local terms energy: -244.712877 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -66.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -816.766773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.766773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.766773 (E_RNA) where: Base-Base interactions energy: -576.086 where: short stacking energy: -245.082 Base-Backbone interact. energy: -0.393 local terms energy: -240.287792 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -67.282 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: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -737.759349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.759349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.759349 (E_RNA) where: Base-Base interactions energy: -515.815 where: short stacking energy: -216.883 Base-Backbone interact. energy: -0.785 local terms energy: -221.158949 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -62.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -652.965875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.965875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.965875 (E_RNA) where: Base-Base interactions energy: -427.720 where: short stacking energy: -199.103 Base-Backbone interact. energy: 0.799 local terms energy: -226.045045 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -56.581 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: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -562.533957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.533957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.533957 (E_RNA) where: Base-Base interactions energy: -389.068 where: short stacking energy: -171.547 Base-Backbone interact. energy: -0.172 local terms energy: -173.293633 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -38.920 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: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -581.246371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.246371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.246371 (E_RNA) where: Base-Base interactions energy: -396.638 where: short stacking energy: -168.329 Base-Backbone interact. energy: 0.223 local terms energy: -184.831751 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -395.892874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.892874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.892874 (E_RNA) where: Base-Base interactions energy: -236.621 where: short stacking energy: -112.204 Base-Backbone interact. energy: 1.128 local terms energy: -160.400057 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -16.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -380.742202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.742202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.742202 (E_RNA) where: Base-Base interactions energy: -219.536 where: short stacking energy: -110.992 Base-Backbone interact. energy: 0.842 local terms energy: -162.048195 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -882.921345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.921345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.921345 (E_RNA) where: Base-Base interactions energy: -629.070 where: short stacking energy: -254.546 Base-Backbone interact. energy: -0.498 local terms energy: -253.352802 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -50.971 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -71.023 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: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -863.895904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.895904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.895904 (E_RNA) where: Base-Base interactions energy: -605.455 where: short stacking energy: -266.302 Base-Backbone interact. energy: -0.179 local terms energy: -258.261775 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -75.582 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: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -821.344669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.344669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.344669 (E_RNA) where: Base-Base interactions energy: -577.205 where: short stacking energy: -235.712 Base-Backbone interact. energy: -0.604 local terms energy: -243.535767 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -54.622 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -69.646 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: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -763.359520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.359520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.359520 (E_RNA) where: Base-Base interactions energy: -538.329 where: short stacking energy: -220.017 Base-Backbone interact. energy: 1.429 local terms energy: -226.459967 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -54.553 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: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -816.377428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.377428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.377428 (E_RNA) where: Base-Base interactions energy: -575.897 where: short stacking energy: -237.216 Base-Backbone interact. energy: -0.078 local terms energy: -240.402549 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -67.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -686.331616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.331616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.331616 (E_RNA) where: Base-Base interactions energy: -459.666 where: short stacking energy: -208.471 Base-Backbone interact. energy: 0.771 local terms energy: -227.436900 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -61.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -541.802261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.802261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.802261 (E_RNA) where: Base-Base interactions energy: -364.018 where: short stacking energy: -158.299 Base-Backbone interact. energy: -1.465 local terms energy: -176.319284 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -32.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -592.709037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.709037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.709037 (E_RNA) where: Base-Base interactions energy: -405.085 where: short stacking energy: -171.677 Base-Backbone interact. energy: -0.562 local terms energy: -187.061932 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -35.375 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: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -395.654493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.654493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.654493 (E_RNA) where: Base-Base interactions energy: -238.896 where: short stacking energy: -118.422 Base-Backbone interact. energy: 0.756 local terms energy: -157.515154 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -18.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -362.442340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.442340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.442340 (E_RNA) where: Base-Base interactions energy: -211.259 where: short stacking energy: -108.059 Base-Backbone interact. energy: 2.687 local terms energy: -153.870116 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -21.854 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: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -895.829188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.829188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.829188 (E_RNA) where: Base-Base interactions energy: -629.488 where: short stacking energy: -262.784 Base-Backbone interact. energy: -0.453 local terms energy: -265.888178 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -50.663 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -80.551 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: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -855.770357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.770357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.770357 (E_RNA) where: Base-Base interactions energy: -593.228 where: short stacking energy: -255.461 Base-Backbone interact. energy: 3.467 local terms energy: -266.009295 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -50.549 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -74.518 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: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -809.792155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.792155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.792155 (E_RNA) where: Base-Base interactions energy: -574.012 where: short stacking energy: -228.376 Base-Backbone interact. energy: 0.271 local terms energy: -236.050664 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -52.418 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -63.289 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: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -757.764567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.764567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.764567 (E_RNA) where: Base-Base interactions energy: -528.681 where: short stacking energy: -218.513 Base-Backbone interact. energy: 0.307 local terms energy: -229.390887 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -37.882 tors. eta vs tors. theta energy: -62.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -820.654211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.654211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.654211 (E_RNA) where: Base-Base interactions energy: -580.518 where: short stacking energy: -253.163 Base-Backbone interact. energy: -1.371 local terms energy: -238.765404 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -72.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -682.813051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.813051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.813051 (E_RNA) where: Base-Base interactions energy: -454.545 where: short stacking energy: -211.425 Base-Backbone interact. energy: 0.256 local terms energy: -228.524070 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -52.240 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -62.737 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: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -570.716147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.716147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.716147 (E_RNA) where: Base-Base interactions energy: -385.260 where: short stacking energy: -159.840 Base-Backbone interact. energy: 0.238 local terms energy: -185.694646 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -37.305 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: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -537.738224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.738224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.738224 (E_RNA) where: Base-Base interactions energy: -361.336 where: short stacking energy: -158.041 Base-Backbone interact. energy: 1.781 local terms energy: -178.182814 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -29.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -446.127675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.127675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.127675 (E_RNA) where: Base-Base interactions energy: -272.429 where: short stacking energy: -149.400 Base-Backbone interact. energy: -1.153 local terms energy: -172.546072 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -30.157 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: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -355.812484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.812484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.812484 (E_RNA) where: Base-Base interactions energy: -210.725 where: short stacking energy: -108.261 Base-Backbone interact. energy: -0.726 local terms energy: -144.361715 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -15.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -896.874174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.874174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.874174 (E_RNA) where: Base-Base interactions energy: -639.576 where: short stacking energy: -262.201 Base-Backbone interact. energy: -1.653 local terms energy: -255.645704 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -39.005 tors. eta vs tors. theta energy: -79.932 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: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -862.659098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.659098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.659098 (E_RNA) where: Base-Base interactions energy: -596.546 where: short stacking energy: -255.463 Base-Backbone interact. energy: 1.818 local terms energy: -267.931083 where: bonds (distance) C4'-P energy: -50.220 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -54.620 flat angles P-C4'-P energy: -42.005 tors. eta vs tors. theta energy: -74.711 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: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -813.834399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.834399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.834399 (E_RNA) where: Base-Base interactions energy: -585.803 where: short stacking energy: -238.792 Base-Backbone interact. energy: 0.186 local terms energy: -228.217452 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -64.391 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: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -815.085168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.085168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.085168 (E_RNA) where: Base-Base interactions energy: -567.810 where: short stacking energy: -223.186 Base-Backbone interact. energy: -1.453 local terms energy: -245.822249 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -53.631 flat angles P-C4'-P energy: -40.980 tors. eta vs tors. theta energy: -68.169 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: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -755.158463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.158463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.158463 (E_RNA) where: Base-Base interactions energy: -528.659 where: short stacking energy: -210.439 Base-Backbone interact. energy: -0.515 local terms energy: -225.984692 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -60.599 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: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -670.440484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.440484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.440484 (E_RNA) where: Base-Base interactions energy: -446.777 where: short stacking energy: -202.993 Base-Backbone interact. energy: -0.718 local terms energy: -222.945200 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -47.770 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -57.923 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: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -584.181749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.181749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.181749 (E_RNA) where: Base-Base interactions energy: -383.056 where: short stacking energy: -170.387 Base-Backbone interact. energy: -0.346 local terms energy: -200.779874 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -39.798 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: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -534.581509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.581509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.581509 (E_RNA) where: Base-Base interactions energy: -371.902 where: short stacking energy: -163.573 Base-Backbone interact. energy: 1.104 local terms energy: -163.783042 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -36.639 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: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -408.900920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.900920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.900920 (E_RNA) where: Base-Base interactions energy: -246.071 where: short stacking energy: -128.583 Base-Backbone interact. energy: -0.853 local terms energy: -161.976264 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -18.354 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: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -326.119660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.119660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.119660 (E_RNA) where: Base-Base interactions energy: -190.687 where: short stacking energy: -93.644 Base-Backbone interact. energy: 2.351 local terms energy: -137.783386 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -8.947 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: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -898.938164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.938164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.938164 (E_RNA) where: Base-Base interactions energy: -638.853 where: short stacking energy: -254.690 Base-Backbone interact. energy: -0.626 local terms energy: -259.459455 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -44.336 tors. eta vs tors. theta energy: -72.294 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: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -848.130124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.130124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.130124 (E_RNA) where: Base-Base interactions energy: -594.979 where: short stacking energy: -247.449 Base-Backbone interact. energy: -0.223 local terms energy: -252.928321 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -38.583 tors. eta vs tors. theta energy: -71.134 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: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -824.788729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.788729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.788729 (E_RNA) where: Base-Base interactions energy: -576.121 where: short stacking energy: -237.146 Base-Backbone interact. energy: 0.760 local terms energy: -249.427996 where: bonds (distance) C4'-P energy: -53.514 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -53.637 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -68.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -777.606268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.606268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.606268 (E_RNA) where: Base-Base interactions energy: -549.302 where: short stacking energy: -228.935 Base-Backbone interact. energy: -0.540 local terms energy: -227.763917 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -57.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -748.783298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.783298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.783298 (E_RNA) where: Base-Base interactions energy: -521.193 where: short stacking energy: -219.139 Base-Backbone interact. energy: -0.145 local terms energy: -227.444772 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -60.351 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: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -683.985591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.985591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.985591 (E_RNA) where: Base-Base interactions energy: -465.827 where: short stacking energy: -202.338 Base-Backbone interact. energy: -0.931 local terms energy: -217.227377 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -56.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -558.959819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.959819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.959819 (E_RNA) where: Base-Base interactions energy: -377.681 where: short stacking energy: -181.459 Base-Backbone interact. energy: -0.267 local terms energy: -181.011957 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -18.868 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: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -595.157047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.157047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.157047 (E_RNA) where: Base-Base interactions energy: -398.738 where: short stacking energy: -159.642 Base-Backbone interact. energy: -1.401 local terms energy: -195.017766 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -35.059 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: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -332.049033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.049033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.049033 (E_RNA) where: Base-Base interactions energy: -187.929 where: short stacking energy: -109.202 Base-Backbone interact. energy: -1.930 local terms energy: -142.189545 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -13.645 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: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -388.795186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.795186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.795186 (E_RNA) where: Base-Base interactions energy: -230.609 where: short stacking energy: -120.979 Base-Backbone interact. energy: 2.564 local terms energy: -160.750555 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -890.072286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.072286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.072286 (E_RNA) where: Base-Base interactions energy: -634.712 where: short stacking energy: -260.080 Base-Backbone interact. energy: -1.229 local terms energy: -254.131479 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -53.358 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -72.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -846.706709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.706709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.706709 (E_RNA) where: Base-Base interactions energy: -585.446 where: short stacking energy: -251.253 Base-Backbone interact. energy: -0.068 local terms energy: -261.192795 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -42.498 tors. eta vs tors. theta energy: -71.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -834.917409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.917409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.917409 (E_RNA) where: Base-Base interactions energy: -602.329 where: short stacking energy: -253.351 Base-Backbone interact. energy: 2.475 local terms energy: -235.063187 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -74.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -767.121087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.121087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.121087 (E_RNA) where: Base-Base interactions energy: -549.449 where: short stacking energy: -235.028 Base-Backbone interact. energy: -0.030 local terms energy: -217.641858 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -51.345 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: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -762.386149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.386149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.386149 (E_RNA) where: Base-Base interactions energy: -537.575 where: short stacking energy: -226.097 Base-Backbone interact. energy: -4.576 local terms energy: -220.235812 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -58.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -689.539637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.539637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.539637 (E_RNA) where: Base-Base interactions energy: -472.105 where: short stacking energy: -215.071 Base-Backbone interact. energy: -1.386 local terms energy: -216.048777 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -63.120 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: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -607.716781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.716781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.716781 (E_RNA) where: Base-Base interactions energy: -413.611 where: short stacking energy: -188.794 Base-Backbone interact. energy: 1.385 local terms energy: -195.490859 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -49.693 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: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -565.659422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.659422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.659422 (E_RNA) where: Base-Base interactions energy: -384.273 where: short stacking energy: -165.086 Base-Backbone interact. energy: 0.436 local terms energy: -181.822666 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -36.293 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: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -320.733520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.733520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.733520 (E_RNA) where: Base-Base interactions energy: -189.057 where: short stacking energy: -94.495 Base-Backbone interact. energy: -1.339 local terms energy: -130.337769 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -354.340353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.340353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.340353 (E_RNA) where: Base-Base interactions energy: -219.104 where: short stacking energy: -97.000 Base-Backbone interact. energy: -1.362 local terms energy: -133.874699 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -10.548 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: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -868.243321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.243321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.243321 (E_RNA) where: Base-Base interactions energy: -610.082 where: short stacking energy: -264.012 Base-Backbone interact. energy: -0.326 local terms energy: -257.835550 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -56.827 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -80.678 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: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -871.887645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.887645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.887645 (E_RNA) where: Base-Base interactions energy: -632.342 where: short stacking energy: -252.078 Base-Backbone interact. energy: -0.976 local terms energy: -238.569213 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -75.265 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: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -844.071514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.071514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.071514 (E_RNA) where: Base-Base interactions energy: -580.474 where: short stacking energy: -242.607 Base-Backbone interact. energy: -0.397 local terms energy: -263.199882 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -70.892 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: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -771.463486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.463486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.463486 (E_RNA) where: Base-Base interactions energy: -549.867 where: short stacking energy: -236.378 Base-Backbone interact. energy: 3.694 local terms energy: -225.290194 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -64.904 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: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -758.732261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.732261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.732261 (E_RNA) where: Base-Base interactions energy: -530.286 where: short stacking energy: -211.072 Base-Backbone interact. energy: -0.485 local terms energy: -227.960807 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -56.583 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: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -683.570466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.570466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.570466 (E_RNA) where: Base-Base interactions energy: -458.264 where: short stacking energy: -201.947 Base-Backbone interact. energy: -0.125 local terms energy: -225.181247 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -61.599 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: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -608.284074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.284074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.284074 (E_RNA) where: Base-Base interactions energy: -418.115 where: short stacking energy: -167.831 Base-Backbone interact. energy: 0.113 local terms energy: -190.281868 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -25.382 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: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -561.010956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.010956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.010956 (E_RNA) where: Base-Base interactions energy: -359.712 where: short stacking energy: -169.709 Base-Backbone interact. energy: -0.578 local terms energy: -200.721144 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -29.661 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -382.163712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.163712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.163712 (E_RNA) where: Base-Base interactions energy: -234.030 where: short stacking energy: -122.176 Base-Backbone interact. energy: -1.524 local terms energy: -146.610093 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -46.034 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -13.398 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: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -396.000249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.000249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.000249 (E_RNA) where: Base-Base interactions energy: -245.542 where: short stacking energy: -114.462 Base-Backbone interact. energy: -1.226 local terms energy: -149.231719 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -874.113344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.113344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.113344 (E_RNA) where: Base-Base interactions energy: -609.444 where: short stacking energy: -274.275 Base-Backbone interact. energy: -0.157 local terms energy: -264.512359 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -61.332 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -78.765 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: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -866.245070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.245070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.245070 (E_RNA) where: Base-Base interactions energy: -608.500 where: short stacking energy: -251.062 Base-Backbone interact. energy: 0.655 local terms energy: -258.400430 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -71.791 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: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -846.972046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.972046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.972046 (E_RNA) where: Base-Base interactions energy: -593.195 where: short stacking energy: -240.069 Base-Backbone interact. energy: -1.865 local terms energy: -251.911348 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -68.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -764.579627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.579627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.579627 (E_RNA) where: Base-Base interactions energy: -532.392 where: short stacking energy: -227.594 Base-Backbone interact. energy: -0.646 local terms energy: -231.541357 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -65.931 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: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -771.279420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.279420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.279420 (E_RNA) where: Base-Base interactions energy: -540.870 where: short stacking energy: -219.417 Base-Backbone interact. energy: 0.078 local terms energy: -230.487211 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -57.778 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -60.749 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: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -706.401915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.401915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.401915 (E_RNA) where: Base-Base interactions energy: -480.401 where: short stacking energy: -214.938 Base-Backbone interact. energy: 1.339 local terms energy: -227.340348 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -66.037 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: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -555.077221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.077221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.077221 (E_RNA) where: Base-Base interactions energy: -385.864 where: short stacking energy: -158.312 Base-Backbone interact. energy: 3.651 local terms energy: -172.863597 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -23.512 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: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -575.711165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.711165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.711165 (E_RNA) where: Base-Base interactions energy: -403.254 where: short stacking energy: -202.760 Base-Backbone interact. energy: 1.277 local terms energy: -173.733489 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -388.405110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.405110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.405110 (E_RNA) where: Base-Base interactions energy: -225.185 where: short stacking energy: -107.601 Base-Backbone interact. energy: -1.090 local terms energy: -162.130885 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -17.476 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: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -396.272827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.272827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.272827 (E_RNA) where: Base-Base interactions energy: -242.678 where: short stacking energy: -115.765 Base-Backbone interact. energy: 0.783 local terms energy: -154.378048 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -21.731 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: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -884.667963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.667963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.667963 (E_RNA) where: Base-Base interactions energy: -630.731 where: short stacking energy: -259.633 Base-Backbone interact. energy: -0.592 local terms energy: -253.344467 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -53.817 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -73.554 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: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -862.660738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.660738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.660738 (E_RNA) where: Base-Base interactions energy: -602.016 where: short stacking energy: -252.486 Base-Backbone interact. energy: -0.608 local terms energy: -260.036832 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -57.196 flat angles P-C4'-P energy: -41.158 tors. eta vs tors. theta energy: -77.760 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: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -839.402837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.402837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.402837 (E_RNA) where: Base-Base interactions energy: -581.918 where: short stacking energy: -243.042 Base-Backbone interact. energy: -0.598 local terms energy: -256.886687 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -53.065 flat angles C4'-P-C4' energy: -54.667 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -71.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -772.021254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.021254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.021254 (E_RNA) where: Base-Base interactions energy: -530.555 where: short stacking energy: -230.678 Base-Backbone interact. energy: -0.402 local terms energy: -241.064457 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -50.056 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -68.146 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: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -750.263448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.263448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.263448 (E_RNA) where: Base-Base interactions energy: -544.650 where: short stacking energy: -207.669 Base-Backbone interact. energy: -2.405 local terms energy: -203.207746 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -56.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -680.724423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.724423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.724423 (E_RNA) where: Base-Base interactions energy: -465.979 where: short stacking energy: -216.515 Base-Backbone interact. energy: -0.568 local terms energy: -214.177611 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -66.225 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: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -557.967136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.967136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.967136 (E_RNA) where: Base-Base interactions energy: -362.206 where: short stacking energy: -152.585 Base-Backbone interact. energy: -0.492 local terms energy: -195.269873 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -30.382 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: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -552.791767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.791767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.791767 (E_RNA) where: Base-Base interactions energy: -353.957 where: short stacking energy: -165.202 Base-Backbone interact. energy: -1.647 local terms energy: -197.188092 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -28.842 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: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -398.466789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.466789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.466789 (E_RNA) where: Base-Base interactions energy: -236.920 where: short stacking energy: -116.468 Base-Backbone interact. energy: 0.179 local terms energy: -161.725922 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -23.259 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: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -411.751947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.751947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.751947 (E_RNA) where: Base-Base interactions energy: -268.926 where: short stacking energy: -118.583 Base-Backbone interact. energy: -1.623 local terms energy: -141.202196 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -15.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -895.037997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.037997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.037997 (E_RNA) where: Base-Base interactions energy: -628.622 where: short stacking energy: -256.104 Base-Backbone interact. energy: -0.507 local terms energy: -265.909587 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -43.357 tors. eta vs tors. theta energy: -72.620 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: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -863.792908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.792908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.792908 (E_RNA) where: Base-Base interactions energy: -600.476 where: short stacking energy: -251.327 Base-Backbone interact. energy: 1.293 local terms energy: -264.609246 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -51.291 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -42.206 tors. eta vs tors. theta energy: -75.090 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: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -844.687740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.687740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.687740 (E_RNA) where: Base-Base interactions energy: -589.749 where: short stacking energy: -264.167 Base-Backbone interact. energy: 1.079 local terms energy: -256.017066 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -59.317 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -79.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -769.237534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.237534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.237534 (E_RNA) where: Base-Base interactions energy: -534.519 where: short stacking energy: -233.309 Base-Backbone interact. energy: -0.691 local terms energy: -234.028486 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -64.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -771.968395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.968395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.968395 (E_RNA) where: Base-Base interactions energy: -536.526 where: short stacking energy: -227.065 Base-Backbone interact. energy: -2.190 local terms energy: -233.252052 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -49.776 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -67.807 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: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -681.413866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.413866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.413866 (E_RNA) where: Base-Base interactions energy: -460.734 where: short stacking energy: -215.632 Base-Backbone interact. energy: 1.934 local terms energy: -222.614086 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -67.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -541.956821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.956821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.956821 (E_RNA) where: Base-Base interactions energy: -361.211 where: short stacking energy: -140.467 Base-Backbone interact. energy: 0.379 local terms energy: -181.124848 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -23.362 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: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -523.354617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.354617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.354617 (E_RNA) where: Base-Base interactions energy: -345.033 where: short stacking energy: -173.716 Base-Backbone interact. energy: -0.467 local terms energy: -177.854404 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -43.536 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: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -386.626814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.626814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.626814 (E_RNA) where: Base-Base interactions energy: -221.970 where: short stacking energy: -112.641 Base-Backbone interact. energy: -0.505 local terms energy: -164.151570 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -13.411 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: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -360.661427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.661427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.661427 (E_RNA) where: Base-Base interactions energy: -205.465 where: short stacking energy: -112.361 Base-Backbone interact. energy: 0.946 local terms energy: -156.141621 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -35.883 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -18.507 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: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -887.176591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.176591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.176591 (E_RNA) where: Base-Base interactions energy: -629.369 where: short stacking energy: -249.130 Base-Backbone interact. energy: -0.507 local terms energy: -257.301000 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -54.463 flat angles P-C4'-P energy: -41.461 tors. eta vs tors. theta energy: -72.022 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: 448 Temperature: 0.950000 Total energy: -860.327865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.327865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.327865 (E_RNA) where: Base-Base interactions energy: -589.266 where: short stacking energy: -253.003 Base-Backbone interact. energy: -1.534 local terms energy: -269.527818 where: bonds (distance) C4'-P energy: -53.345 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -56.422 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -76.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -840.491933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.491933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.491933 (E_RNA) where: Base-Base interactions energy: -587.880 where: short stacking energy: -248.725 Base-Backbone interact. energy: -0.064 local terms energy: -252.547916 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -38.293 tors. eta vs tors. theta energy: -77.198 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: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -791.879124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.879124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.879124 (E_RNA) where: Base-Base interactions energy: -552.078 where: short stacking energy: -242.441 Base-Backbone interact. energy: -0.084 local terms energy: -239.716690 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -68.789 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: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -758.178658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.178658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.178658 (E_RNA) where: Base-Base interactions energy: -533.422 where: short stacking energy: -207.434 Base-Backbone interact. energy: -0.339 local terms energy: -224.416764 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -61.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -677.628268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.628268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.628268 (E_RNA) where: Base-Base interactions energy: -455.570 where: short stacking energy: -210.519 Base-Backbone interact. energy: -0.660 local terms energy: -221.398171 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -55.391 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: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -557.897530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.897530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.897530 (E_RNA) where: Base-Base interactions energy: -372.605 where: short stacking energy: -162.952 Base-Backbone interact. energy: -0.175 local terms energy: -185.118186 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -34.559 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: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -559.012284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.012284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.012284 (E_RNA) where: Base-Base interactions energy: -376.389 where: short stacking energy: -161.996 Base-Backbone interact. energy: 1.994 local terms energy: -184.617946 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -21.318 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: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -421.007653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.007653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.007653 (E_RNA) where: Base-Base interactions energy: -249.153 where: short stacking energy: -122.718 Base-Backbone interact. energy: -0.695 local terms energy: -171.159483 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -17.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -351.076471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.076471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.076471 (E_RNA) where: Base-Base interactions energy: -202.453 where: short stacking energy: -97.995 Base-Backbone interact. energy: -2.596 local terms energy: -146.027694 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -12.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -872.108869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.108869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.108869 (E_RNA) where: Base-Base interactions energy: -612.665 where: short stacking energy: -264.141 Base-Backbone interact. energy: 3.859 local terms energy: -263.302919 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -58.436 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -76.726 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: 449 Temperature: 0.950000 Total energy: -848.350971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.350971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.350971 (E_RNA) where: Base-Base interactions energy: -588.582 where: short stacking energy: -257.900 Base-Backbone interact. energy: -1.696 local terms energy: -258.073076 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -53.699 flat angles P-C4'-P energy: -40.195 tors. eta vs tors. theta energy: -72.557 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: 449 Temperature: 1.000000 Total energy: -851.024512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.024512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.024512 (E_RNA) where: Base-Base interactions energy: -581.604 where: short stacking energy: -254.865 Base-Backbone interact. energy: -1.297 local terms energy: -268.123950 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -42.474 tors. eta vs tors. theta energy: -74.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -808.836151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.836151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.836151 (E_RNA) where: Base-Base interactions energy: -567.788 where: short stacking energy: -240.959 Base-Backbone interact. energy: -0.062 local terms energy: -240.986649 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -69.315 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: 449 Temperature: 1.100000 Total energy: -759.422810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.422810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.422810 (E_RNA) where: Base-Base interactions energy: -518.590 where: short stacking energy: -233.364 Base-Backbone interact. energy: 0.399 local terms energy: -241.231311 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -68.579 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: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -690.057805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.057805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.057805 (E_RNA) where: Base-Base interactions energy: -473.903 where: short stacking energy: -208.168 Base-Backbone interact. energy: 0.012 local terms energy: -216.167324 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -60.523 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: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -572.417602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.417602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.417602 (E_RNA) where: Base-Base interactions energy: -394.979 where: short stacking energy: -171.583 Base-Backbone interact. energy: -0.406 local terms energy: -177.032645 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -36.229 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: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -559.570923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.570923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.570923 (E_RNA) where: Base-Base interactions energy: -372.622 where: short stacking energy: -169.979 Base-Backbone interact. energy: 0.380 local terms energy: -187.329660 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -41.256 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: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -380.971983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.971983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.971983 (E_RNA) where: Base-Base interactions energy: -220.332 where: short stacking energy: -117.464 Base-Backbone interact. energy: -0.457 local terms energy: -160.182960 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -21.294 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: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -326.796340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.796340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.796340 (E_RNA) where: Base-Base interactions energy: -169.528 where: short stacking energy: -95.609 Base-Backbone interact. energy: -1.815 local terms energy: -155.453825 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -19.355 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: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -874.797579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.797579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.797579 (E_RNA) where: Base-Base interactions energy: -632.846 where: short stacking energy: -259.490 Base-Backbone interact. energy: 5.086 local terms energy: -247.037565 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -77.019 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: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -851.433279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.433279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.433279 (E_RNA) where: Base-Base interactions energy: -599.650 where: short stacking energy: -248.893 Base-Backbone interact. energy: 0.476 local terms energy: -252.258774 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -39.277 tors. eta vs tors. theta energy: -75.034 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: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -844.972805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.972805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.972805 (E_RNA) where: Base-Base interactions energy: -583.267 where: short stacking energy: -255.795 Base-Backbone interact. energy: -1.113 local terms energy: -260.593144 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -42.464 tors. eta vs tors. theta energy: -75.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -786.138131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.138131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.138131 (E_RNA) where: Base-Base interactions energy: -553.262 where: short stacking energy: -211.379 Base-Backbone interact. energy: -1.109 local terms energy: -231.766570 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -52.330 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: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -770.557132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.557132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.557132 (E_RNA) where: Base-Base interactions energy: -534.339 where: short stacking energy: -233.130 Base-Backbone interact. energy: -0.025 local terms energy: -236.192580 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -50.097 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -70.030 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: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -685.567849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.567849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.567849 (E_RNA) where: Base-Base interactions energy: -467.091 where: short stacking energy: -206.833 Base-Backbone interact. energy: -0.379 local terms energy: -218.097770 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -64.865 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: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -575.263259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.263259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.263259 (E_RNA) where: Base-Base interactions energy: -372.065 where: short stacking energy: -157.058 Base-Backbone interact. energy: 0.451 local terms energy: -203.649571 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -42.728 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: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -583.465622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.465622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.465622 (E_RNA) where: Base-Base interactions energy: -397.484 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.465 local terms energy: -185.517014 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -419.046540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.046540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.046540 (E_RNA) where: Base-Base interactions energy: -240.979 where: short stacking energy: -130.136 Base-Backbone interact. energy: -0.476 local terms energy: -177.592390 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -21.893 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: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -321.520413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.520413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.520413 (E_RNA) where: Base-Base interactions energy: -186.614 where: short stacking energy: -105.225 Base-Backbone interact. energy: -1.290 local terms energy: -133.616461 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -15.124 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: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -898.466164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.466164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.466164 (E_RNA) where: Base-Base interactions energy: -637.282 where: short stacking energy: -262.439 Base-Backbone interact. energy: -1.688 local terms energy: -259.496782 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -40.764 tors. eta vs tors. theta energy: -74.959 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: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -843.477978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.477978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.477978 (E_RNA) where: Base-Base interactions energy: -588.785 where: short stacking energy: -259.345 Base-Backbone interact. energy: -0.097 local terms energy: -254.595833 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -41.698 tors. eta vs tors. theta energy: -72.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -835.790754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.790754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.790754 (E_RNA) where: Base-Base interactions energy: -592.874 where: short stacking energy: -251.828 Base-Backbone interact. energy: 0.393 local terms energy: -243.309771 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -69.577 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: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -784.773444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.773444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.773444 (E_RNA) where: Base-Base interactions energy: -546.412 where: short stacking energy: -224.451 Base-Backbone interact. energy: -1.016 local terms energy: -237.345127 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -61.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -757.701525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.701525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.701525 (E_RNA) where: Base-Base interactions energy: -539.292 where: short stacking energy: -244.414 Base-Backbone interact. energy: -0.237 local terms energy: -218.172378 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -71.950 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: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -676.349082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.349082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.349082 (E_RNA) where: Base-Base interactions energy: -463.850 where: short stacking energy: -210.400 Base-Backbone interact. energy: -1.058 local terms energy: -211.441040 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -64.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -570.772003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.772003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.772003 (E_RNA) where: Base-Base interactions energy: -385.454 where: short stacking energy: -173.478 Base-Backbone interact. energy: 1.973 local terms energy: -187.290558 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -39.732 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: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -560.959765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.959765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.959765 (E_RNA) where: Base-Base interactions energy: -390.043 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.211 local terms energy: -170.705570 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -382.239782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.239782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.239782 (E_RNA) where: Base-Base interactions energy: -220.740 where: short stacking energy: -105.357 Base-Backbone interact. energy: 1.893 local terms energy: -163.392679 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -18.103 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: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -319.564713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.564713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.564713 (E_RNA) where: Base-Base interactions energy: -162.905 where: short stacking energy: -91.067 Base-Backbone interact. energy: -1.223 local terms energy: -155.436503 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -896.944561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.944561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.944561 (E_RNA) where: Base-Base interactions energy: -631.357 where: short stacking energy: -250.559 Base-Backbone interact. energy: -1.411 local terms energy: -264.176951 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -53.024 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -76.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -850.596231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.596231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.596231 (E_RNA) where: Base-Base interactions energy: -597.557 where: short stacking energy: -251.910 Base-Backbone interact. energy: -0.292 local terms energy: -252.747284 where: bonds (distance) C4'-P energy: -51.159 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -74.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -819.544879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.544879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.544879 (E_RNA) where: Base-Base interactions energy: -573.305 where: short stacking energy: -236.659 Base-Backbone interact. energy: -1.607 local terms energy: -244.632260 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -65.265 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: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -814.948510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.948510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.948510 (E_RNA) where: Base-Base interactions energy: -573.588 where: short stacking energy: -242.354 Base-Backbone interact. energy: -0.757 local terms energy: -240.603349 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -72.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -761.143171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.143171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.143171 (E_RNA) where: Base-Base interactions energy: -533.293 where: short stacking energy: -214.202 Base-Backbone interact. energy: -0.384 local terms energy: -227.465838 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -40.477 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -67.447 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: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -684.964824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.964824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.964824 (E_RNA) where: Base-Base interactions energy: -461.625 where: short stacking energy: -202.581 Base-Backbone interact. energy: -1.014 local terms energy: -222.326349 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -58.242 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: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -569.933678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.933678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.933678 (E_RNA) where: Base-Base interactions energy: -372.527 where: short stacking energy: -177.139 Base-Backbone interact. energy: 3.285 local terms energy: -200.692133 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -37.759 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: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -595.376012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.376012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.376012 (E_RNA) where: Base-Base interactions energy: -420.018 where: short stacking energy: -168.051 Base-Backbone interact. energy: -1.120 local terms energy: -174.237346 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -398.643804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.643804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.643804 (E_RNA) where: Base-Base interactions energy: -238.267 where: short stacking energy: -116.713 Base-Backbone interact. energy: -0.423 local terms energy: -159.953355 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -17.425 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: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -331.767985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.767985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.767985 (E_RNA) where: Base-Base interactions energy: -171.522 where: short stacking energy: -101.516 Base-Backbone interact. energy: -0.771 local terms energy: -159.474539 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -10.577 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: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -893.875681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.875681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.875681 (E_RNA) where: Base-Base interactions energy: -621.321 where: short stacking energy: -259.461 Base-Backbone interact. energy: -0.423 local terms energy: -272.132044 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -60.950 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -76.577 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: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -832.163005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.163005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.163005 (E_RNA) where: Base-Base interactions energy: -578.991 where: short stacking energy: -237.128 Base-Backbone interact. energy: 0.513 local terms energy: -253.684957 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -67.507 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: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -827.317933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.317933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.317933 (E_RNA) where: Base-Base interactions energy: -591.583 where: short stacking energy: -248.903 Base-Backbone interact. energy: -0.980 local terms energy: -234.755058 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -48.241 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -67.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -764.767713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.767713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.767713 (E_RNA) where: Base-Base interactions energy: -535.593 where: short stacking energy: -224.203 Base-Backbone interact. energy: 1.403 local terms energy: -230.577695 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -64.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -772.196543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.196543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.196543 (E_RNA) where: Base-Base interactions energy: -545.250 where: short stacking energy: -218.105 Base-Backbone interact. energy: 0.090 local terms energy: -227.036453 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -53.160 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -60.736 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: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -695.337260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.337260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.337260 (E_RNA) where: Base-Base interactions energy: -467.464 where: short stacking energy: -209.899 Base-Backbone interact. energy: -0.895 local terms energy: -226.977892 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -50.882 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -62.369 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: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -588.751575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.751575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.751575 (E_RNA) where: Base-Base interactions energy: -399.564 where: short stacking energy: -195.351 Base-Backbone interact. energy: -0.067 local terms energy: -189.121265 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -54.283 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: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -661.901932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.901932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.901932 (E_RNA) where: Base-Base interactions energy: -455.046 where: short stacking energy: -187.587 Base-Backbone interact. energy: -0.543 local terms energy: -206.312703 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -27.944 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: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -384.404844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.404844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.404844 (E_RNA) where: Base-Base interactions energy: -230.819 where: short stacking energy: -102.730 Base-Backbone interact. energy: 0.007 local terms energy: -153.593065 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -20.125 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: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -304.024302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.024302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.024302 (E_RNA) where: Base-Base interactions energy: -159.703 where: short stacking energy: -87.010 Base-Backbone interact. energy: 0.697 local terms energy: -145.018361 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -2.204 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: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -874.285846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.285846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.285846 (E_RNA) where: Base-Base interactions energy: -618.059 where: short stacking energy: -243.240 Base-Backbone interact. energy: 5.883 local terms energy: -262.109539 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -57.994 flat angles P-C4'-P energy: -46.797 tors. eta vs tors. theta energy: -68.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -818.596102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.596102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.596102 (E_RNA) where: Base-Base interactions energy: -574.935 where: short stacking energy: -235.000 Base-Backbone interact. energy: -0.921 local terms energy: -242.740694 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -60.454 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: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -849.211974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.211974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.211974 (E_RNA) where: Base-Base interactions energy: -597.610 where: short stacking energy: -250.572 Base-Backbone interact. energy: -0.098 local terms energy: -251.504590 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -42.843 tors. eta vs tors. theta energy: -72.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -789.449279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.449279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.449279 (E_RNA) where: Base-Base interactions energy: -560.946 where: short stacking energy: -247.673 Base-Backbone interact. energy: 0.286 local terms energy: -228.789079 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -67.723 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: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -777.276372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.276372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.276372 (E_RNA) where: Base-Base interactions energy: -533.138 where: short stacking energy: -216.644 Base-Backbone interact. energy: 1.641 local terms energy: -245.778935 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -67.282 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: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -687.359232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.359232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.359232 (E_RNA) where: Base-Base interactions energy: -478.826 where: short stacking energy: -208.215 Base-Backbone interact. energy: -0.408 local terms energy: -208.125144 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -61.552 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: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -676.061712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.061712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.061712 (E_RNA) where: Base-Base interactions energy: -467.506 where: short stacking energy: -184.536 Base-Backbone interact. energy: -1.052 local terms energy: -207.503942 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -556.473391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.473391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.473391 (E_RNA) where: Base-Base interactions energy: -374.548 where: short stacking energy: -158.262 Base-Backbone interact. energy: -0.298 local terms energy: -181.626674 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -43.799 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: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -326.906935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.906935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.906935 (E_RNA) where: Base-Base interactions energy: -178.139 where: short stacking energy: -95.451 Base-Backbone interact. energy: -1.606 local terms energy: -147.161528 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -14.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -359.639108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.639108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.639108 (E_RNA) where: Base-Base interactions energy: -217.693 where: short stacking energy: -122.100 Base-Backbone interact. energy: -0.995 local terms energy: -140.950804 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -893.266147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.266147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.266147 (E_RNA) where: Base-Base interactions energy: -630.385 where: short stacking energy: -255.720 Base-Backbone interact. energy: -0.792 local terms energy: -262.089897 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -54.619 flat angles P-C4'-P energy: -41.822 tors. eta vs tors. theta energy: -74.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -850.621414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.621414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.621414 (E_RNA) where: Base-Base interactions energy: -593.272 where: short stacking energy: -259.455 Base-Backbone interact. energy: -1.338 local terms energy: -256.011025 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -77.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -812.208408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.208408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.208408 (E_RNA) where: Base-Base interactions energy: -565.623 where: short stacking energy: -240.898 Base-Backbone interact. energy: -2.412 local terms energy: -244.173360 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -57.521 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -61.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -811.428830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.428830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.428830 (E_RNA) where: Base-Base interactions energy: -561.652 where: short stacking energy: -234.682 Base-Backbone interact. energy: -0.546 local terms energy: -249.230851 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -54.703 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -70.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -728.883392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.883392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.883392 (E_RNA) where: Base-Base interactions energy: -529.832 where: short stacking energy: -222.754 Base-Backbone interact. energy: -0.329 local terms energy: -198.722260 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -62.736 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: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -687.286075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.286075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.286075 (E_RNA) where: Base-Base interactions energy: -460.841 where: short stacking energy: -198.828 Base-Backbone interact. energy: -0.977 local terms energy: -225.467906 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -679.163653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.163653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.163653 (E_RNA) where: Base-Base interactions energy: -459.003 where: short stacking energy: -198.128 Base-Backbone interact. energy: -1.238 local terms energy: -218.923215 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -60.728 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: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -535.749927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.749927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.749927 (E_RNA) where: Base-Base interactions energy: -333.111 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.583 local terms energy: -202.055671 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -41.819 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: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -353.569867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.569867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.569867 (E_RNA) where: Base-Base interactions energy: -222.433 where: short stacking energy: -102.068 Base-Backbone interact. energy: 5.840 local terms energy: -136.976098 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -10.966 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: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -331.842544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.842544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.842544 (E_RNA) where: Base-Base interactions energy: -191.654 where: short stacking energy: -108.822 Base-Backbone interact. energy: 0.691 local terms energy: -140.880292 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -10.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -873.852972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.852972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.852972 (E_RNA) where: Base-Base interactions energy: -613.827 where: short stacking energy: -268.247 Base-Backbone interact. energy: 1.292 local terms energy: -261.318157 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -77.071 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: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -867.202809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.202809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.202809 (E_RNA) where: Base-Base interactions energy: -621.972 where: short stacking energy: -255.564 Base-Backbone interact. energy: -0.703 local terms energy: -244.528088 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -72.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -824.391303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.391303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.391303 (E_RNA) where: Base-Base interactions energy: -585.324 where: short stacking energy: -243.054 Base-Backbone interact. energy: 4.948 local terms energy: -244.015251 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -68.165 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: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -780.063300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.063300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.063300 (E_RNA) where: Base-Base interactions energy: -547.601 where: short stacking energy: -236.706 Base-Backbone interact. energy: -0.012 local terms energy: -232.450263 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -57.869 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: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -719.802084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.802084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.802084 (E_RNA) where: Base-Base interactions energy: -519.645 where: short stacking energy: -199.563 Base-Backbone interact. energy: -0.058 local terms energy: -200.098563 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -45.850 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: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -761.200552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.200552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.200552 (E_RNA) where: Base-Base interactions energy: -534.142 where: short stacking energy: -232.108 Base-Backbone interact. energy: -2.064 local terms energy: -224.994097 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -67.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -661.200188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.200188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.200188 (E_RNA) where: Base-Base interactions energy: -446.261 where: short stacking energy: -197.600 Base-Backbone interact. energy: 0.828 local terms energy: -215.766703 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -61.004 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: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -522.217614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.217614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.217614 (E_RNA) where: Base-Base interactions energy: -327.134 where: short stacking energy: -151.637 Base-Backbone interact. energy: -2.133 local terms energy: -192.950843 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -342.922247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.922247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.922247 (E_RNA) where: Base-Base interactions energy: -185.925 where: short stacking energy: -102.022 Base-Backbone interact. energy: -0.832 local terms energy: -156.165769 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -16.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -331.104448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.104448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.104448 (E_RNA) where: Base-Base interactions energy: -190.743 where: short stacking energy: -103.655 Base-Backbone interact. energy: -1.366 local terms energy: -138.995344 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -17.770 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: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -877.027761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.027761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.027761 (E_RNA) where: Base-Base interactions energy: -614.332 where: short stacking energy: -269.521 Base-Backbone interact. energy: -0.420 local terms energy: -262.276566 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -76.342 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: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -869.471117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.471117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.471117 (E_RNA) where: Base-Base interactions energy: -612.949 where: short stacking energy: -254.770 Base-Backbone interact. energy: -0.674 local terms energy: -255.847857 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -57.956 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -71.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -829.238679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.238679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.238679 (E_RNA) where: Base-Base interactions energy: -584.380 where: short stacking energy: -235.798 Base-Backbone interact. energy: -0.853 local terms energy: -244.005120 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -38.356 tors. eta vs tors. theta energy: -65.322 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: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -750.694254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.694254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.694254 (E_RNA) where: Base-Base interactions energy: -519.443 where: short stacking energy: -216.889 Base-Backbone interact. energy: -0.545 local terms energy: -230.705769 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -40.166 tors. eta vs tors. theta energy: -62.733 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: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -778.191838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.191838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.191838 (E_RNA) where: Base-Base interactions energy: -545.227 where: short stacking energy: -217.474 Base-Backbone interact. energy: -2.377 local terms energy: -230.587671 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -52.915 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -66.275 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: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -739.334689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.334689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.334689 (E_RNA) where: Base-Base interactions energy: -516.311 where: short stacking energy: -211.430 Base-Backbone interact. energy: -1.435 local terms energy: -221.589200 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -57.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -668.868939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.868939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.868939 (E_RNA) where: Base-Base interactions energy: -448.773 where: short stacking energy: -213.073 Base-Backbone interact. energy: -0.768 local terms energy: -219.327956 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -57.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -504.179153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.179153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.179153 (E_RNA) where: Base-Base interactions energy: -309.283 where: short stacking energy: -145.762 Base-Backbone interact. energy: -0.400 local terms energy: -194.496019 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -342.971223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.971223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.971223 (E_RNA) where: Base-Base interactions energy: -172.220 where: short stacking energy: -108.003 Base-Backbone interact. energy: -1.726 local terms energy: -169.024998 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -18.992 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: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -293.953605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.953605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.953605 (E_RNA) where: Base-Base interactions energy: -149.085 where: short stacking energy: -64.377 Base-Backbone interact. energy: 0.654 local terms energy: -145.522644 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -19.421 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: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -861.210776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.210776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.210776 (E_RNA) where: Base-Base interactions energy: -598.249 where: short stacking energy: -249.094 Base-Backbone interact. energy: -0.409 local terms energy: -262.553027 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -55.900 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -74.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -870.985331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.985331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.985331 (E_RNA) where: Base-Base interactions energy: -615.453 where: short stacking energy: -248.575 Base-Backbone interact. energy: -0.881 local terms energy: -254.652178 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -53.615 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -68.927 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: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -828.008024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.008024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.008024 (E_RNA) where: Base-Base interactions energy: -585.231 where: short stacking energy: -247.371 Base-Backbone interact. energy: -0.356 local terms energy: -242.420777 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -55.822 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -70.297 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: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -806.897524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.897524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.897524 (E_RNA) where: Base-Base interactions energy: -574.234 where: short stacking energy: -224.803 Base-Backbone interact. energy: -0.992 local terms energy: -231.670747 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -62.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -751.896896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.896896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.896896 (E_RNA) where: Base-Base interactions energy: -543.581 where: short stacking energy: -214.718 Base-Backbone interact. energy: -0.748 local terms energy: -207.568188 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -62.140 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: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -743.286975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.286975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.286975 (E_RNA) where: Base-Base interactions energy: -510.779 where: short stacking energy: -201.111 Base-Backbone interact. energy: -0.224 local terms energy: -232.283992 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -63.897 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: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -661.249686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.249686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.249686 (E_RNA) where: Base-Base interactions energy: -440.475 where: short stacking energy: -193.505 Base-Backbone interact. energy: -0.965 local terms energy: -219.809629 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -50.234 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -59.012 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: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -494.737592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.737592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.737592 (E_RNA) where: Base-Base interactions energy: -321.883 where: short stacking energy: -142.652 Base-Backbone interact. energy: -1.048 local terms energy: -171.806450 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -30.575 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: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -311.025749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.025749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.025749 (E_RNA) where: Base-Base interactions energy: -162.631 where: short stacking energy: -91.244 Base-Backbone interact. energy: -0.924 local terms energy: -147.470557 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -13.666 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: 458 Temperature: 1.350000 Total energy: -286.130229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.130229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.130229 (E_RNA) where: Base-Base interactions energy: -147.099 where: short stacking energy: -79.288 Base-Backbone interact. energy: -1.518 local terms energy: -137.513188 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: 1.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -867.459267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.459267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.459267 (E_RNA) where: Base-Base interactions energy: -605.075 where: short stacking energy: -262.011 Base-Backbone interact. energy: -0.463 local terms energy: -261.921666 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -77.515 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: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -862.239391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.239391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.239391 (E_RNA) where: Base-Base interactions energy: -607.428 where: short stacking energy: -244.612 Base-Backbone interact. energy: -0.504 local terms energy: -254.306798 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -57.287 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -72.195 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: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -852.782163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.782163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.782163 (E_RNA) where: Base-Base interactions energy: -591.689 where: short stacking energy: -254.707 Base-Backbone interact. energy: -0.680 local terms energy: -260.412679 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -74.864 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: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -782.004491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.004491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.004491 (E_RNA) where: Base-Base interactions energy: -546.262 where: short stacking energy: -224.328 Base-Backbone interact. energy: -1.577 local terms energy: -234.165545 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -64.662 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: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -779.505117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.505117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.505117 (E_RNA) where: Base-Base interactions energy: -572.881 where: short stacking energy: -232.702 Base-Backbone interact. energy: -0.483 local terms energy: -206.141645 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -65.192 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: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -731.951723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.951723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.951723 (E_RNA) where: Base-Base interactions energy: -504.820 where: short stacking energy: -211.763 Base-Backbone interact. energy: -0.890 local terms energy: -226.241621 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -58.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -660.456663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.456663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.456663 (E_RNA) where: Base-Base interactions energy: -472.285 where: short stacking energy: -193.368 Base-Backbone interact. energy: -0.613 local terms energy: -187.558826 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -51.827 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: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -361.049543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.049543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.049543 (E_RNA) where: Base-Base interactions energy: -210.589 where: short stacking energy: -114.638 Base-Backbone interact. energy: 1.348 local terms energy: -151.808141 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -19.864 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: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -493.590057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.590057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.590057 (E_RNA) where: Base-Base interactions energy: -331.981 where: short stacking energy: -133.519 Base-Backbone interact. energy: -0.777 local terms energy: -160.832841 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -295.442570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.442570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.442570 (E_RNA) where: Base-Base interactions energy: -151.839 where: short stacking energy: -81.489 Base-Backbone interact. energy: 0.883 local terms energy: -144.486484 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: 4.575 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: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -861.441311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.441311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.441311 (E_RNA) where: Base-Base interactions energy: -611.009 where: short stacking energy: -249.974 Base-Backbone interact. energy: -0.847 local terms energy: -249.585212 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -57.767 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -69.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -875.705822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.705822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.705822 (E_RNA) where: Base-Base interactions energy: -618.981 where: short stacking energy: -251.776 Base-Backbone interact. energy: -0.628 local terms energy: -256.096375 where: bonds (distance) C4'-P energy: -52.774 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -72.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -822.049159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.049159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.049159 (E_RNA) where: Base-Base interactions energy: -577.556 where: short stacking energy: -233.303 Base-Backbone interact. energy: -1.014 local terms energy: -243.479192 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -69.670 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: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -825.484562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.484562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.484562 (E_RNA) where: Base-Base interactions energy: -584.701 where: short stacking energy: -243.116 Base-Backbone interact. energy: 0.490 local terms energy: -241.273203 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -68.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -738.138458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.138458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.138458 (E_RNA) where: Base-Base interactions energy: -511.568 where: short stacking energy: -218.562 Base-Backbone interact. energy: -0.275 local terms energy: -226.296094 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -65.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -736.304316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.304316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.304316 (E_RNA) where: Base-Base interactions energy: -513.132 where: short stacking energy: -201.167 Base-Backbone interact. energy: -0.458 local terms energy: -222.713674 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -64.778 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: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -655.263568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.263568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.263568 (E_RNA) where: Base-Base interactions energy: -445.801 where: short stacking energy: -192.322 Base-Backbone interact. energy: -1.147 local terms energy: -208.316540 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -32.094 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -346.887185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.887185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.887185 (E_RNA) where: Base-Base interactions energy: -180.149 where: short stacking energy: -97.419 Base-Backbone interact. energy: 0.753 local terms energy: -167.491192 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -51.312 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -12.710 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: 460 Temperature: 1.300000 Total energy: -517.077026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.077026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.077026 (E_RNA) where: Base-Base interactions energy: -336.178 where: short stacking energy: -148.316 Base-Backbone interact. energy: -0.571 local terms energy: -180.327895 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -30.134 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: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -327.643090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.643090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.643090 (E_RNA) where: Base-Base interactions energy: -185.072 where: short stacking energy: -91.447 Base-Backbone interact. energy: 1.039 local terms energy: -143.610719 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -39.815 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -12.132 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: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -866.642044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.642044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.642044 (E_RNA) where: Base-Base interactions energy: -608.599 where: short stacking energy: -262.290 Base-Backbone interact. energy: -0.764 local terms energy: -257.278951 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -54.801 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -77.890 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: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -871.929461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.929461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.929461 (E_RNA) where: Base-Base interactions energy: -623.227 where: short stacking energy: -260.268 Base-Backbone interact. energy: 0.223 local terms energy: -248.925328 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -50.245 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -77.759 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: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -831.451802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.451802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.451802 (E_RNA) where: Base-Base interactions energy: -581.797 where: short stacking energy: -240.833 Base-Backbone interact. energy: -0.731 local terms energy: -248.923128 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -69.372 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: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -773.469198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.469198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.469198 (E_RNA) where: Base-Base interactions energy: -528.623 where: short stacking energy: -218.285 Base-Backbone interact. energy: -1.211 local terms energy: -243.635809 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -67.419 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: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -707.420674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.420674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.420674 (E_RNA) where: Base-Base interactions energy: -503.473 where: short stacking energy: -212.358 Base-Backbone interact. energy: -1.560 local terms energy: -202.386895 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -52.102 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: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -746.759473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.759473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.759473 (E_RNA) where: Base-Base interactions energy: -521.258 where: short stacking energy: -204.368 Base-Backbone interact. energy: -0.573 local terms energy: -224.928144 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -62.201 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: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -655.266018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.266018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.266018 (E_RNA) where: Base-Base interactions energy: -446.609 where: short stacking energy: -202.911 Base-Backbone interact. energy: -0.684 local terms energy: -207.973578 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -53.909 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: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -501.665704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.665704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.665704 (E_RNA) where: Base-Base interactions energy: -322.380 where: short stacking energy: -135.816 Base-Backbone interact. energy: 0.848 local terms energy: -180.133789 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -27.826 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: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -360.458249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.458249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.458249 (E_RNA) where: Base-Base interactions energy: -204.402 where: short stacking energy: -103.691 Base-Backbone interact. energy: 0.641 local terms energy: -156.697834 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -10.830 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: 461 Temperature: 1.350000 Total energy: -368.461340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.461340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.461340 (E_RNA) where: Base-Base interactions energy: -233.842 where: short stacking energy: -96.103 Base-Backbone interact. energy: -2.479 local terms energy: -132.140488 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -15.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -890.746865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.746865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.746865 (E_RNA) where: Base-Base interactions energy: -632.854 where: short stacking energy: -252.874 Base-Backbone interact. energy: -0.469 local terms energy: -257.423540 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -37.534 tors. eta vs tors. theta energy: -74.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -863.169338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.169338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.169338 (E_RNA) where: Base-Base interactions energy: -609.308 where: short stacking energy: -248.060 Base-Backbone interact. energy: 0.387 local terms energy: -254.248622 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -41.145 tors. eta vs tors. theta energy: -73.507 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: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -831.877990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.877990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.877990 (E_RNA) where: Base-Base interactions energy: -580.844 where: short stacking energy: -247.461 Base-Backbone interact. energy: -0.573 local terms energy: -250.460959 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -41.369 tors. eta vs tors. theta energy: -67.417 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: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -790.536430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.536430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.536430 (E_RNA) where: Base-Base interactions energy: -552.163 where: short stacking energy: -231.661 Base-Backbone interact. energy: -1.950 local terms energy: -236.423027 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -55.138 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: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -746.774806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.774806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.774806 (E_RNA) where: Base-Base interactions energy: -522.957 where: short stacking energy: -209.013 Base-Backbone interact. energy: -0.080 local terms energy: -223.737412 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -60.555 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: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -701.364283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.364283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.364283 (E_RNA) where: Base-Base interactions energy: -490.957 where: short stacking energy: -207.057 Base-Backbone interact. energy: -0.138 local terms energy: -210.269576 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -47.666 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -61.880 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: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -675.509928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.509928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.509928 (E_RNA) where: Base-Base interactions energy: -474.212 where: short stacking energy: -212.789 Base-Backbone interact. energy: -0.488 local terms energy: -200.810466 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -52.033 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -59.935 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: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -479.964858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.964858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.964858 (E_RNA) where: Base-Base interactions energy: -309.853 where: short stacking energy: -142.920 Base-Backbone interact. energy: -0.986 local terms energy: -169.125410 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -26.109 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: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -436.494585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.494585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.494585 (E_RNA) where: Base-Base interactions energy: -269.584 where: short stacking energy: -118.928 Base-Backbone interact. energy: 1.440 local terms energy: -168.350556 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -24.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -332.103284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.103284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.103284 (E_RNA) where: Base-Base interactions energy: -184.978 where: short stacking energy: -99.776 Base-Backbone interact. energy: -0.076 local terms energy: -147.050166 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -6.754 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: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -897.722111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.722111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.722111 (E_RNA) where: Base-Base interactions energy: -641.072 where: short stacking energy: -259.879 Base-Backbone interact. energy: 0.887 local terms energy: -257.537216 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -76.301 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: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -846.873607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.873607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.873607 (E_RNA) where: Base-Base interactions energy: -600.051 where: short stacking energy: -252.699 Base-Backbone interact. energy: -0.311 local terms energy: -246.511995 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -73.013 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: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -830.322265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.322265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.322265 (E_RNA) where: Base-Base interactions energy: -572.090 where: short stacking energy: -246.463 Base-Backbone interact. energy: 0.600 local terms energy: -258.832461 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -53.958 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -36.594 tors. eta vs tors. theta energy: -69.458 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: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -800.991910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.991910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.991910 (E_RNA) where: Base-Base interactions energy: -569.159 where: short stacking energy: -230.395 Base-Backbone interact. energy: 0.730 local terms energy: -232.562711 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -66.029 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: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -750.888705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.888705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.888705 (E_RNA) where: Base-Base interactions energy: -533.133 where: short stacking energy: -201.938 Base-Backbone interact. energy: 0.747 local terms energy: -218.502714 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -49.646 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -61.432 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: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -719.445635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.445635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.445635 (E_RNA) where: Base-Base interactions energy: -511.653 where: short stacking energy: -217.197 Base-Backbone interact. energy: -1.700 local terms energy: -206.092109 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -56.658 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: 463 Temperature: 1.200000 Total energy: -671.158386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.158386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.158386 (E_RNA) where: Base-Base interactions energy: -462.431 where: short stacking energy: -192.616 Base-Backbone interact. energy: -0.266 local terms energy: -208.461255 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -61.395 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: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -505.529671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.529671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.529671 (E_RNA) where: Base-Base interactions energy: -324.652 where: short stacking energy: -155.296 Base-Backbone interact. energy: 1.995 local terms energy: -182.873100 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -45.433 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -428.006887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.006887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.006887 (E_RNA) where: Base-Base interactions energy: -256.541 where: short stacking energy: -118.485 Base-Backbone interact. energy: -0.494 local terms energy: -170.971315 where: bonds (distance) C4'-P energy: -47.692 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -29.250 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: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -354.510849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.510849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.510849 (E_RNA) where: Base-Base interactions energy: -201.430 where: short stacking energy: -100.726 Base-Backbone interact. energy: 2.627 local terms energy: -155.707624 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -16.106 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: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -906.173702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.173702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.173702 (E_RNA) where: Base-Base interactions energy: -639.191 where: short stacking energy: -263.423 Base-Backbone interact. energy: 0.067 local terms energy: -267.049898 where: bonds (distance) C4'-P energy: -50.122 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -56.474 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -80.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -850.892603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.892603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.892603 (E_RNA) where: Base-Base interactions energy: -599.960 where: short stacking energy: -261.872 Base-Backbone interact. energy: -0.792 local terms energy: -250.140210 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -69.008 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: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -819.688367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.688367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.688367 (E_RNA) where: Base-Base interactions energy: -569.671 where: short stacking energy: -237.455 Base-Backbone interact. energy: 1.282 local terms energy: -251.299930 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -73.453 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: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -815.872375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.872375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.872375 (E_RNA) where: Base-Base interactions energy: -565.285 where: short stacking energy: -232.915 Base-Backbone interact. energy: -0.316 local terms energy: -250.271461 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -70.654 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: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -754.573510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.573510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.573510 (E_RNA) where: Base-Base interactions energy: -524.750 where: short stacking energy: -214.172 Base-Backbone interact. energy: -1.704 local terms energy: -228.118808 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -60.106 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: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -741.127571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.127571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.127571 (E_RNA) where: Base-Base interactions energy: -531.151 where: short stacking energy: -233.336 Base-Backbone interact. energy: -0.838 local terms energy: -209.138426 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -67.318 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: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -678.570827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.570827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.570827 (E_RNA) where: Base-Base interactions energy: -459.239 where: short stacking energy: -220.621 Base-Backbone interact. energy: -0.994 local terms energy: -218.338353 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -61.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -520.311674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.311674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.311674 (E_RNA) where: Base-Base interactions energy: -350.832 where: short stacking energy: -159.632 Base-Backbone interact. energy: 0.110 local terms energy: -169.589159 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -435.519799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.519799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.519799 (E_RNA) where: Base-Base interactions energy: -267.760 where: short stacking energy: -117.395 Base-Backbone interact. energy: 0.987 local terms energy: -168.746532 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -28.932 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: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -312.358541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.358541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.358541 (E_RNA) where: Base-Base interactions energy: -167.024 where: short stacking energy: -85.045 Base-Backbone interact. energy: 1.353 local terms energy: -146.688083 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -15.842 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: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -885.196512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.196512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.196512 (E_RNA) where: Base-Base interactions energy: -632.979 where: short stacking energy: -252.225 Base-Backbone interact. energy: -0.657 local terms energy: -251.560569 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -77.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -865.878017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.878017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.878017 (E_RNA) where: Base-Base interactions energy: -608.545 where: short stacking energy: -263.510 Base-Backbone interact. energy: -1.713 local terms energy: -255.620162 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -72.033 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: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -821.967216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.967216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.967216 (E_RNA) where: Base-Base interactions energy: -571.180 where: short stacking energy: -235.614 Base-Backbone interact. energy: -1.733 local terms energy: -249.053284 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -55.444 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -64.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -821.709287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.709287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.709287 (E_RNA) where: Base-Base interactions energy: -575.116 where: short stacking energy: -252.283 Base-Backbone interact. energy: -1.536 local terms energy: -245.057732 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -55.312 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -77.348 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: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -741.626498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.626498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.626498 (E_RNA) where: Base-Base interactions energy: -532.598 where: short stacking energy: -205.880 Base-Backbone interact. energy: -0.832 local terms energy: -208.196090 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -52.379 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: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -718.367938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.367938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.367938 (E_RNA) where: Base-Base interactions energy: -504.914 where: short stacking energy: -208.031 Base-Backbone interact. energy: -1.293 local terms energy: -212.160227 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -57.858 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: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -658.868031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.868031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.868031 (E_RNA) where: Base-Base interactions energy: -446.077 where: short stacking energy: -202.178 Base-Backbone interact. energy: -0.973 local terms energy: -211.817837 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -61.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -510.724163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.724163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.724163 (E_RNA) where: Base-Base interactions energy: -351.251 where: short stacking energy: -138.010 Base-Backbone interact. energy: -1.046 local terms energy: -158.427799 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -392.953265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.953265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.953265 (E_RNA) where: Base-Base interactions energy: -234.911 where: short stacking energy: -99.708 Base-Backbone interact. energy: -0.529 local terms energy: -157.513055 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -12.188 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: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -352.465837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.465837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.465837 (E_RNA) where: Base-Base interactions energy: -199.861 where: short stacking energy: -104.666 Base-Backbone interact. energy: -0.742 local terms energy: -151.862224 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -17.464 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: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -869.925223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.925223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.925223 (E_RNA) where: Base-Base interactions energy: -610.210 where: short stacking energy: -256.616 Base-Backbone interact. energy: -0.696 local terms energy: -259.019896 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -76.473 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: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -873.154572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.154572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.154572 (E_RNA) where: Base-Base interactions energy: -615.917 where: short stacking energy: -248.995 Base-Backbone interact. energy: 1.631 local terms energy: -258.869361 where: bonds (distance) C4'-P energy: -50.664 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -80.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -844.474055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.474055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.474055 (E_RNA) where: Base-Base interactions energy: -587.423 where: short stacking energy: -256.059 Base-Backbone interact. energy: 0.648 local terms energy: -257.699579 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -71.892 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: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -795.059638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.059638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.059638 (E_RNA) where: Base-Base interactions energy: -553.118 where: short stacking energy: -224.997 Base-Backbone interact. energy: -1.198 local terms energy: -240.744091 where: bonds (distance) C4'-P energy: -47.696 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -64.762 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: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -717.863966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.863966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.863966 (E_RNA) where: Base-Base interactions energy: -518.048 where: short stacking energy: -209.605 Base-Backbone interact. energy: 1.339 local terms energy: -201.154965 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -717.574256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.574256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.574256 (E_RNA) where: Base-Base interactions energy: -508.548 where: short stacking energy: -198.020 Base-Backbone interact. energy: -0.929 local terms energy: -208.097516 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -56.722 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: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -641.328427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.328427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.328427 (E_RNA) where: Base-Base interactions energy: -424.299 where: short stacking energy: -187.930 Base-Backbone interact. energy: -0.756 local terms energy: -216.272518 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -31.818 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: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -475.821398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.821398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.821398 (E_RNA) where: Base-Base interactions energy: -286.099 where: short stacking energy: -137.718 Base-Backbone interact. energy: -1.242 local terms energy: -188.480521 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -33.339 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: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -443.637018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.637018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.637018 (E_RNA) where: Base-Base interactions energy: -285.472 where: short stacking energy: -128.173 Base-Backbone interact. energy: 3.996 local terms energy: -162.160614 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -16.847 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: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -272.460451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.460451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.460451 (E_RNA) where: Base-Base interactions energy: -137.151 where: short stacking energy: -81.741 Base-Backbone interact. energy: -1.414 local terms energy: -133.895962 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -3.986 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: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -864.465229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.465229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.465229 (E_RNA) where: Base-Base interactions energy: -610.441 where: short stacking energy: -262.269 Base-Backbone interact. energy: -0.496 local terms energy: -253.527511 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -74.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -872.258105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.258105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.258105 (E_RNA) where: Base-Base interactions energy: -618.207 where: short stacking energy: -257.474 Base-Backbone interact. energy: -0.721 local terms energy: -253.330148 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -76.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -826.974100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.974100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.974100 (E_RNA) where: Base-Base interactions energy: -589.716 where: short stacking energy: -254.745 Base-Backbone interact. energy: -0.293 local terms energy: -236.964538 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -73.684 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: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -809.630455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.630455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.630455 (E_RNA) where: Base-Base interactions energy: -575.611 where: short stacking energy: -238.492 Base-Backbone interact. energy: -0.509 local terms energy: -233.510423 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -65.311 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: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -725.707303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.707303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.707303 (E_RNA) where: Base-Base interactions energy: -511.481 where: short stacking energy: -214.447 Base-Backbone interact. energy: 0.808 local terms energy: -215.034960 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -58.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -724.839828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.839828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.839828 (E_RNA) where: Base-Base interactions energy: -507.083 where: short stacking energy: -207.234 Base-Backbone interact. energy: -0.312 local terms energy: -217.445609 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -54.515 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: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -675.041403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.041403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.041403 (E_RNA) where: Base-Base interactions energy: -446.400 where: short stacking energy: -196.806 Base-Backbone interact. energy: -1.306 local terms energy: -227.335360 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -41.443 tors. eta vs tors. theta energy: -57.228 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: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -426.647007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.647007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.647007 (E_RNA) where: Base-Base interactions energy: -251.442 where: short stacking energy: -114.556 Base-Backbone interact. energy: -1.291 local terms energy: -173.913377 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -19.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -449.725204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.725204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.725204 (E_RNA) where: Base-Base interactions energy: -286.595 where: short stacking energy: -121.770 Base-Backbone interact. energy: -1.313 local terms energy: -161.818065 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -21.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -283.516790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.516790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.516790 (E_RNA) where: Base-Base interactions energy: -152.246 where: short stacking energy: -81.995 Base-Backbone interact. energy: 0.065 local terms energy: -131.336024 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -1.201 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: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -877.849716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.849716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.849716 (E_RNA) where: Base-Base interactions energy: -616.793 where: short stacking energy: -253.674 Base-Backbone interact. energy: -0.318 local terms energy: -260.738267 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -39.982 tors. eta vs tors. theta energy: -76.981 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: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -853.349618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.349618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.349618 (E_RNA) where: Base-Base interactions energy: -590.754 where: short stacking energy: -254.129 Base-Backbone interact. energy: -0.352 local terms energy: -262.244345 where: bonds (distance) C4'-P energy: -48.750 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -54.298 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -74.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -835.650382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.650382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.650382 (E_RNA) where: Base-Base interactions energy: -590.500 where: short stacking energy: -252.377 Base-Backbone interact. energy: -0.550 local terms energy: -244.601225 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -70.766 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: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -822.055113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.055113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.055113 (E_RNA) where: Base-Base interactions energy: -558.251 where: short stacking energy: -221.360 Base-Backbone interact. energy: 0.624 local terms energy: -264.427667 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -53.848 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -64.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -749.444803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.444803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.444803 (E_RNA) where: Base-Base interactions energy: -545.045 where: short stacking energy: -227.253 Base-Backbone interact. energy: -0.686 local terms energy: -203.713600 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -56.191 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -58.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -728.286979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.286979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.286979 (E_RNA) where: Base-Base interactions energy: -520.791 where: short stacking energy: -215.898 Base-Backbone interact. energy: -0.240 local terms energy: -207.256087 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -65.763 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: 468 Temperature: 1.200000 Total energy: -665.304917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.304917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.304917 (E_RNA) where: Base-Base interactions energy: -451.777 where: short stacking energy: -209.558 Base-Backbone interact. energy: -0.296 local terms energy: -213.232688 where: bonds (distance) C4'-P energy: -35.527 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -60.206 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: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -460.561619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.561619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.561619 (E_RNA) where: Base-Base interactions energy: -290.027 where: short stacking energy: -134.227 Base-Backbone interact. energy: -0.347 local terms energy: -170.187614 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -31.572 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: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -400.258964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.258964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.258964 (E_RNA) where: Base-Base interactions energy: -253.270 where: short stacking energy: -105.707 Base-Backbone interact. energy: 4.115 local terms energy: -151.103874 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -11.163 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: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -332.662863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.662863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.662863 (E_RNA) where: Base-Base interactions energy: -194.320 where: short stacking energy: -103.191 Base-Backbone interact. energy: 2.329 local terms energy: -140.671239 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -11.106 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: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -883.881332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.881332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.881332 (E_RNA) where: Base-Base interactions energy: -610.628 where: short stacking energy: -248.948 Base-Backbone interact. energy: -1.045 local terms energy: -272.208730 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -58.626 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -76.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -842.896328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.896328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.896328 (E_RNA) where: Base-Base interactions energy: -594.552 where: short stacking energy: -246.701 Base-Backbone interact. energy: -1.008 local terms energy: -247.335964 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -71.209 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: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -822.258496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.258496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.258496 (E_RNA) where: Base-Base interactions energy: -584.546 where: short stacking energy: -247.168 Base-Backbone interact. energy: -0.763 local terms energy: -236.949214 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -74.591 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: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -770.323598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.323598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.323598 (E_RNA) where: Base-Base interactions energy: -530.762 where: short stacking energy: -225.837 Base-Backbone interact. energy: -0.107 local terms energy: -239.454903 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -61.503 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: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -770.874271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.874271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.874271 (E_RNA) where: Base-Base interactions energy: -554.118 where: short stacking energy: -223.469 Base-Backbone interact. energy: 1.432 local terms energy: -218.188854 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -58.357 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: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -730.324939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.324939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.324939 (E_RNA) where: Base-Base interactions energy: -504.337 where: short stacking energy: -211.366 Base-Backbone interact. energy: -0.420 local terms energy: -225.568504 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -60.669 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: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -659.118823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.118823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.118823 (E_RNA) where: Base-Base interactions energy: -455.498 where: short stacking energy: -199.427 Base-Backbone interact. energy: 1.614 local terms energy: -205.234494 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -62.456 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: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -397.345834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.345834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.345834 (E_RNA) where: Base-Base interactions energy: -245.713 where: short stacking energy: -108.960 Base-Backbone interact. energy: -0.948 local terms energy: -150.683900 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -8.603 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: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -451.043949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.043949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.043949 (E_RNA) where: Base-Base interactions energy: -292.371 where: short stacking energy: -127.006 Base-Backbone interact. energy: 1.336 local terms energy: -160.009063 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -16.418 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: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -315.243251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.243251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.243251 (E_RNA) where: Base-Base interactions energy: -164.414 where: short stacking energy: -75.503 Base-Backbone interact. energy: -2.962 local terms energy: -147.867523 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -6.887 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: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -900.738313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.738313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.738313 (E_RNA) where: Base-Base interactions energy: -635.468 where: short stacking energy: -259.209 Base-Backbone interact. energy: -1.473 local terms energy: -263.797365 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -77.673 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: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -840.644747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.644747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.644747 (E_RNA) where: Base-Base interactions energy: -577.833 where: short stacking energy: -235.598 Base-Backbone interact. energy: -0.519 local terms energy: -262.293118 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -73.929 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: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -832.918971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.918971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.918971 (E_RNA) where: Base-Base interactions energy: -579.608 where: short stacking energy: -243.677 Base-Backbone interact. energy: -1.234 local terms energy: -252.077188 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -73.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -779.068933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.068933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.068933 (E_RNA) where: Base-Base interactions energy: -549.255 where: short stacking energy: -223.834 Base-Backbone interact. energy: -0.776 local terms energy: -229.038135 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -59.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -763.741742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.741742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.741742 (E_RNA) where: Base-Base interactions energy: -536.348 where: short stacking energy: -212.907 Base-Backbone interact. energy: -0.661 local terms energy: -226.732482 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -62.038 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: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -721.081419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.081419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.081419 (E_RNA) where: Base-Base interactions energy: -504.181 where: short stacking energy: -209.173 Base-Backbone interact. energy: -0.649 local terms energy: -216.251399 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -54.727 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: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -636.775273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.775273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.775273 (E_RNA) where: Base-Base interactions energy: -427.056 where: short stacking energy: -190.300 Base-Backbone interact. energy: 1.272 local terms energy: -210.991875 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -58.191 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: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -424.843905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.843905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.843905 (E_RNA) where: Base-Base interactions energy: -257.073 where: short stacking energy: -118.386 Base-Backbone interact. energy: -0.591 local terms energy: -167.179571 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -24.445 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: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -463.525310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.525310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.525310 (E_RNA) where: Base-Base interactions energy: -272.842 where: short stacking energy: -134.239 Base-Backbone interact. energy: -0.391 local terms energy: -190.292315 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -298.633327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.633327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.633327 (E_RNA) where: Base-Base interactions energy: -147.513 where: short stacking energy: -84.169 Base-Backbone interact. energy: -0.874 local terms energy: -150.246565 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -22.767 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) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -879.157803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.157803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.157803 (E_RNA) where: Base-Base interactions energy: -608.773 where: short stacking energy: -245.553 Base-Backbone interact. energy: -1.088 local terms energy: -269.296328 where: bonds (distance) C4'-P energy: -50.089 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -50.947 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -75.653 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: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -849.909882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.909882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.909882 (E_RNA) where: Base-Base interactions energy: -607.265 where: short stacking energy: -260.780 Base-Backbone interact. energy: -0.549 local terms energy: -242.095038 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -75.446 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: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -831.690586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.690586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.690586 (E_RNA) where: Base-Base interactions energy: -590.393 where: short stacking energy: -238.823 Base-Backbone interact. energy: -1.536 local terms energy: -239.761964 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -73.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -774.665463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.665463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.665463 (E_RNA) where: Base-Base interactions energy: -532.094 where: short stacking energy: -226.390 Base-Backbone interact. energy: -0.031 local terms energy: -242.540540 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -67.373 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: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -760.459058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.459058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.459058 (E_RNA) where: Base-Base interactions energy: -534.752 where: short stacking energy: -218.620 Base-Backbone interact. energy: -0.857 local terms energy: -224.850342 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -56.340 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: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -727.306327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.306327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.306327 (E_RNA) where: Base-Base interactions energy: -500.994 where: short stacking energy: -218.175 Base-Backbone interact. energy: -0.692 local terms energy: -225.620687 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -44.393 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -65.149 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: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -668.108512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.108512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.108512 (E_RNA) where: Base-Base interactions energy: -456.335 where: short stacking energy: -188.265 Base-Backbone interact. energy: -0.583 local terms energy: -211.191321 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -37.251 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -459.394006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.394006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.394006 (E_RNA) where: Base-Base interactions energy: -286.747 where: short stacking energy: -133.226 Base-Backbone interact. energy: 0.804 local terms energy: -173.451403 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -31.416 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: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -400.042948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.042948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.042948 (E_RNA) where: Base-Base interactions energy: -248.618 where: short stacking energy: -115.457 Base-Backbone interact. energy: -1.182 local terms energy: -150.242846 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -19.335 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: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -308.778383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.778383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.778383 (E_RNA) where: Base-Base interactions energy: -175.459 where: short stacking energy: -107.635 Base-Backbone interact. energy: -0.140 local terms energy: -133.179284 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -8.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -854.076474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.076474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.076474 (E_RNA) where: Base-Base interactions energy: -594.554 where: short stacking energy: -257.639 Base-Backbone interact. energy: -2.609 local terms energy: -256.913265 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -48.297 flat angles C4'-P-C4' energy: -56.341 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -74.071 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: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -875.586557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.586557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.586557 (E_RNA) where: Base-Base interactions energy: -622.208 where: short stacking energy: -248.158 Base-Backbone interact. energy: -2.343 local terms energy: -251.035293 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -53.563 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -70.287 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: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -817.097329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.097329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.097329 (E_RNA) where: Base-Base interactions energy: -573.176 where: short stacking energy: -239.343 Base-Backbone interact. energy: 0.538 local terms energy: -244.459274 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -69.637 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: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -763.612364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.612364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.612364 (E_RNA) where: Base-Base interactions energy: -544.907 where: short stacking energy: -199.400 Base-Backbone interact. energy: 0.404 local terms energy: -219.110235 where: bonds (distance) C4'-P energy: -42.266 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -765.562670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.562670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.562670 (E_RNA) where: Base-Base interactions energy: -532.264 where: short stacking energy: -205.858 Base-Backbone interact. energy: -0.812 local terms energy: -232.486327 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -59.715 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: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -723.922304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.922304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.922304 (E_RNA) where: Base-Base interactions energy: -517.867 where: short stacking energy: -220.431 Base-Backbone interact. energy: -0.775 local terms energy: -205.279869 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -61.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -662.004777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.004777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.004777 (E_RNA) where: Base-Base interactions energy: -455.963 where: short stacking energy: -194.893 Base-Backbone interact. energy: -2.334 local terms energy: -203.707128 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -61.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -450.011208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.011208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.011208 (E_RNA) where: Base-Base interactions energy: -285.820 where: short stacking energy: -131.583 Base-Backbone interact. energy: 0.563 local terms energy: -164.753842 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -27.914 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: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -416.886584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.886584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.886584 (E_RNA) where: Base-Base interactions energy: -259.012 where: short stacking energy: -122.735 Base-Backbone interact. energy: 0.353 local terms energy: -158.227304 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -18.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -221.793772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.793772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.793772 (E_RNA) where: Base-Base interactions energy: -98.652 where: short stacking energy: -65.684 Base-Backbone interact. energy: -0.932 local terms energy: -122.210460 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: 7.326 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: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -866.671976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.671976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.671976 (E_RNA) where: Base-Base interactions energy: -595.119 where: short stacking energy: -259.754 Base-Backbone interact. energy: -0.611 local terms energy: -270.942046 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -44.957 tors. eta vs tors. theta energy: -75.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -878.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.231719 (E_RNA) where: Base-Base interactions energy: -627.583 where: short stacking energy: -250.622 Base-Backbone interact. energy: 0.899 local terms energy: -251.547844 where: bonds (distance) C4'-P energy: -48.649 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -77.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -820.957439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.957439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.957439 (E_RNA) where: Base-Base interactions energy: -578.528 where: short stacking energy: -234.867 Base-Backbone interact. energy: -0.264 local terms energy: -242.165252 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -54.789 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -67.411 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: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -788.047612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.047612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.047612 (E_RNA) where: Base-Base interactions energy: -552.223 where: short stacking energy: -222.814 Base-Backbone interact. energy: -1.093 local terms energy: -234.731825 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -57.931 flat angles P-C4'-P energy: -39.426 tors. eta vs tors. theta energy: -63.754 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: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -749.914929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.914929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.914929 (E_RNA) where: Base-Base interactions energy: -537.171 where: short stacking energy: -217.139 Base-Backbone interact. energy: -1.375 local terms energy: -211.368290 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -57.602 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: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -730.556329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.556329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.556329 (E_RNA) where: Base-Base interactions energy: -498.704 where: short stacking energy: -213.794 Base-Backbone interact. energy: -0.976 local terms energy: -230.875643 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -59.057 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: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -684.734136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.734136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.734136 (E_RNA) where: Base-Base interactions energy: -469.621 where: short stacking energy: -203.952 Base-Backbone interact. energy: -0.883 local terms energy: -214.230382 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -62.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -495.428921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.428921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.428921 (E_RNA) where: Base-Base interactions energy: -321.289 where: short stacking energy: -130.364 Base-Backbone interact. energy: 0.536 local terms energy: -174.676064 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -27.148 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: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -399.770946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.770946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.770946 (E_RNA) where: Base-Base interactions energy: -238.841 where: short stacking energy: -99.773 Base-Backbone interact. energy: -1.104 local terms energy: -159.826709 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -25.377 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: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -211.080246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.080246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.080246 (E_RNA) where: Base-Base interactions energy: -72.228 where: short stacking energy: -70.475 Base-Backbone interact. energy: 1.791 local terms energy: -140.643793 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -10.997 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: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -886.086791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.086791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.086791 (E_RNA) where: Base-Base interactions energy: -626.719 where: short stacking energy: -254.233 Base-Backbone interact. energy: -0.032 local terms energy: -259.335517 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -56.739 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -73.947 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: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -848.735007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.735007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.735007 (E_RNA) where: Base-Base interactions energy: -598.776 where: short stacking energy: -257.262 Base-Backbone interact. energy: -1.645 local terms energy: -248.314333 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -71.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -813.343540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.343540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.343540 (E_RNA) where: Base-Base interactions energy: -567.226 where: short stacking energy: -232.017 Base-Backbone interact. energy: -1.385 local terms energy: -244.732336 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -64.433 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: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -786.078511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.078511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.078511 (E_RNA) where: Base-Base interactions energy: -552.566 where: short stacking energy: -223.606 Base-Backbone interact. energy: -0.928 local terms energy: -232.584205 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -55.384 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -65.010 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: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -760.120977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.120977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.120977 (E_RNA) where: Base-Base interactions energy: -547.647 where: short stacking energy: -230.195 Base-Backbone interact. energy: -1.512 local terms energy: -210.962055 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -49.371 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -59.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -711.628642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.628642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.628642 (E_RNA) where: Base-Base interactions energy: -479.518 where: short stacking energy: -204.016 Base-Backbone interact. energy: -0.380 local terms energy: -231.730263 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -57.750 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -57.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -671.957221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.957221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.957221 (E_RNA) where: Base-Base interactions energy: -455.721 where: short stacking energy: -203.645 Base-Backbone interact. energy: -0.592 local terms energy: -215.644550 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -61.806 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: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -468.077332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.077332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.077332 (E_RNA) where: Base-Base interactions energy: -307.111 where: short stacking energy: -141.454 Base-Backbone interact. energy: -0.616 local terms energy: -160.350522 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -221.902673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.902673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.902673 (E_RNA) where: Base-Base interactions energy: -83.904 where: short stacking energy: -55.974 Base-Backbone interact. energy: 0.186 local terms energy: -138.184130 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -20.662 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: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -388.313398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.313398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.313398 (E_RNA) where: Base-Base interactions energy: -245.213 where: short stacking energy: -109.303 Base-Backbone interact. energy: -0.706 local terms energy: -142.394023 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -13.174 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: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -893.377133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.377133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.377133 (E_RNA) where: Base-Base interactions energy: -631.784 where: short stacking energy: -241.614 Base-Backbone interact. energy: -2.252 local terms energy: -259.340933 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -57.773 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -72.301 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: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -825.643666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.643666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.643666 (E_RNA) where: Base-Base interactions energy: -591.960 where: short stacking energy: -244.543 Base-Backbone interact. energy: 0.119 local terms energy: -233.803326 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -62.347 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: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -825.191466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.191466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.191466 (E_RNA) where: Base-Base interactions energy: -574.826 where: short stacking energy: -245.559 Base-Backbone interact. energy: -0.824 local terms energy: -249.541451 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -65.764 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: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -798.707638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.707638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.707638 (E_RNA) where: Base-Base interactions energy: -561.518 where: short stacking energy: -238.117 Base-Backbone interact. energy: 1.627 local terms energy: -238.817447 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -72.973 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: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -736.196729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.196729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.196729 (E_RNA) where: Base-Base interactions energy: -521.941 where: short stacking energy: -210.588 Base-Backbone interact. energy: -0.250 local terms energy: -214.005953 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -52.907 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: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -684.128256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.128256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.128256 (E_RNA) where: Base-Base interactions energy: -470.812 where: short stacking energy: -196.104 Base-Backbone interact. energy: -1.198 local terms energy: -212.118258 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -52.531 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: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -677.404956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.404956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.404956 (E_RNA) where: Base-Base interactions energy: -469.635 where: short stacking energy: -200.168 Base-Backbone interact. energy: -1.061 local terms energy: -206.708498 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -51.727 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: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -463.920668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.920668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.920668 (E_RNA) where: Base-Base interactions energy: -306.253 where: short stacking energy: -147.043 Base-Backbone interact. energy: 1.487 local terms energy: -159.154848 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -38.098 tors. eta vs tors. theta energy: -22.467 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: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -213.722486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.722486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.722486 (E_RNA) where: Base-Base interactions energy: -77.470 where: short stacking energy: -75.892 Base-Backbone interact. energy: -0.492 local terms energy: -135.760377 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -388.017712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.017712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.017712 (E_RNA) where: Base-Base interactions energy: -234.549 where: short stacking energy: -117.714 Base-Backbone interact. energy: -1.046 local terms energy: -152.422914 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -880.934476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.934476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.934476 (E_RNA) where: Base-Base interactions energy: -631.811 where: short stacking energy: -255.543 Base-Backbone interact. energy: 0.142 local terms energy: -249.264769 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -50.973 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -73.193 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: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -827.121162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.121162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.121162 (E_RNA) where: Base-Base interactions energy: -587.367 where: short stacking energy: -251.750 Base-Backbone interact. energy: 0.586 local terms energy: -240.340329 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -67.067 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: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -820.632986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.632986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.632986 (E_RNA) where: Base-Base interactions energy: -575.129 where: short stacking energy: -240.718 Base-Backbone interact. energy: -1.870 local terms energy: -243.634071 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -65.859 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: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -810.226104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.226104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.226104 (E_RNA) where: Base-Base interactions energy: -554.957 where: short stacking energy: -237.557 Base-Backbone interact. energy: -0.486 local terms energy: -254.783428 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -40.913 tors. eta vs tors. theta energy: -69.417 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: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -715.252093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.252093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.252093 (E_RNA) where: Base-Base interactions energy: -498.272 where: short stacking energy: -185.989 Base-Backbone interact. energy: -0.617 local terms energy: -216.363190 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -694.240477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.240477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.240477 (E_RNA) where: Base-Base interactions energy: -473.302 where: short stacking energy: -221.244 Base-Backbone interact. energy: -0.315 local terms energy: -220.623589 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -61.099 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: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -697.502785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.502785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.502785 (E_RNA) where: Base-Base interactions energy: -491.207 where: short stacking energy: -202.061 Base-Backbone interact. energy: -0.780 local terms energy: -205.515775 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -27.160 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: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -467.786701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.786701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.786701 (E_RNA) where: Base-Base interactions energy: -306.861 where: short stacking energy: -147.839 Base-Backbone interact. energy: 1.713 local terms energy: -162.639296 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -28.209 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: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -405.439235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.439235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.439235 (E_RNA) where: Base-Base interactions energy: -255.162 where: short stacking energy: -120.078 Base-Backbone interact. energy: -0.794 local terms energy: -149.483215 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -210.191305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.191305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.191305 (E_RNA) where: Base-Base interactions energy: -74.931 where: short stacking energy: -75.152 Base-Backbone interact. energy: -0.853 local terms energy: -134.408135 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -9.584 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: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -880.856003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.856003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.856003 (E_RNA) where: Base-Base interactions energy: -623.208 where: short stacking energy: -245.937 Base-Backbone interact. energy: 1.485 local terms energy: -259.132482 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -52.304 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -77.855 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: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -847.312234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.312234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.312234 (E_RNA) where: Base-Base interactions energy: -595.176 where: short stacking energy: -240.077 Base-Backbone interact. energy: -0.713 local terms energy: -251.423615 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -56.701 flat angles P-C4'-P energy: -41.497 tors. eta vs tors. theta energy: -66.917 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: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -799.096632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.096632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.096632 (E_RNA) where: Base-Base interactions energy: -550.727 where: short stacking energy: -225.384 Base-Backbone interact. energy: -2.164 local terms energy: -246.205291 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -69.144 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: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -814.370476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.370476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.370476 (E_RNA) where: Base-Base interactions energy: -566.494 where: short stacking energy: -238.837 Base-Backbone interact. energy: -1.056 local terms energy: -246.820477 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -72.811 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: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -733.689876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.689876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.689876 (E_RNA) where: Base-Base interactions energy: -505.505 where: short stacking energy: -224.330 Base-Backbone interact. energy: 0.704 local terms energy: -228.888688 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -60.614 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: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -710.901743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.901743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.901743 (E_RNA) where: Base-Base interactions energy: -480.277 where: short stacking energy: -197.998 Base-Backbone interact. energy: -0.303 local terms energy: -230.321968 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -33.280 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -677.535779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.535779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.535779 (E_RNA) where: Base-Base interactions energy: -455.282 where: short stacking energy: -198.398 Base-Backbone interact. energy: -0.439 local terms energy: -221.815150 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -46.023 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -60.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -473.788319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.788319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.788319 (E_RNA) where: Base-Base interactions energy: -316.804 where: short stacking energy: -137.061 Base-Backbone interact. energy: 1.700 local terms energy: -158.683966 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -16.653 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: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -406.147408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.147408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.147408 (E_RNA) where: Base-Base interactions energy: -231.497 where: short stacking energy: -109.224 Base-Backbone interact. energy: 0.437 local terms energy: -175.087744 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -54.087 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -9.284 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: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -216.637276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.637276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.637276 (E_RNA) where: Base-Base interactions energy: -76.483 where: short stacking energy: -73.965 Base-Backbone interact. energy: -0.341 local terms energy: -139.813080 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -6.103 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: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -884.421073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.421073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.421073 (E_RNA) where: Base-Base interactions energy: -631.095 where: short stacking energy: -261.079 Base-Backbone interact. energy: -1.431 local terms energy: -251.895997 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -42.284 tors. eta vs tors. theta energy: -75.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -843.965941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.965941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.965941 (E_RNA) where: Base-Base interactions energy: -603.991 where: short stacking energy: -244.996 Base-Backbone interact. energy: -0.503 local terms energy: -239.472132 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -74.230 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: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -839.225711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.225711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.225711 (E_RNA) where: Base-Base interactions energy: -575.385 where: short stacking energy: -251.609 Base-Backbone interact. energy: -1.058 local terms energy: -262.782990 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -42.815 tors. eta vs tors. theta energy: -74.181 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: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -784.825737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.825737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.825737 (E_RNA) where: Base-Base interactions energy: -566.300 where: short stacking energy: -234.891 Base-Backbone interact. energy: -1.613 local terms energy: -216.913239 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -48.264 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -59.948 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: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -729.539882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.539882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.539882 (E_RNA) where: Base-Base interactions energy: -513.721 where: short stacking energy: -214.664 Base-Backbone interact. energy: -0.309 local terms energy: -215.509945 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -54.854 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: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -699.296823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.296823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.296823 (E_RNA) where: Base-Base interactions energy: -494.060 where: short stacking energy: -191.695 Base-Backbone interact. energy: 1.133 local terms energy: -206.370186 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -49.107 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: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -655.698937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.698937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.698937 (E_RNA) where: Base-Base interactions energy: -445.326 where: short stacking energy: -194.962 Base-Backbone interact. energy: 0.559 local terms energy: -210.931619 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -57.673 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: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -519.083670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.083670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.083670 (E_RNA) where: Base-Base interactions energy: -328.829 where: short stacking energy: -137.660 Base-Backbone interact. energy: -0.933 local terms energy: -189.321673 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -31.339 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: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -427.066347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.066347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.066347 (E_RNA) where: Base-Base interactions energy: -259.970 where: short stacking energy: -117.364 Base-Backbone interact. energy: 0.308 local terms energy: -167.404929 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -204.793654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.793654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.793654 (E_RNA) where: Base-Base interactions energy: -83.969 where: short stacking energy: -69.185 Base-Backbone interact. energy: 1.183 local terms energy: -122.007618 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: 3.212 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: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -891.093028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.093028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.093028 (E_RNA) where: Base-Base interactions energy: -633.644 where: short stacking energy: -259.592 Base-Backbone interact. energy: 1.654 local terms energy: -259.103222 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -54.112 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -70.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -820.048394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.048394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.048394 (E_RNA) where: Base-Base interactions energy: -572.382 where: short stacking energy: -249.219 Base-Backbone interact. energy: 1.330 local terms energy: -248.996520 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -71.392 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: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -834.353509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.353509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.353509 (E_RNA) where: Base-Base interactions energy: -588.115 where: short stacking energy: -248.377 Base-Backbone interact. energy: -0.753 local terms energy: -245.486108 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -73.080 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: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -795.272324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.272324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.272324 (E_RNA) where: Base-Base interactions energy: -567.554 where: short stacking energy: -236.595 Base-Backbone interact. energy: -0.699 local terms energy: -227.019580 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -63.723 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: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -731.189926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.189926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.189926 (E_RNA) where: Base-Base interactions energy: -526.059 where: short stacking energy: -218.613 Base-Backbone interact. energy: -0.094 local terms energy: -205.037146 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -57.892 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: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -676.147788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.147788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.147788 (E_RNA) where: Base-Base interactions energy: -470.836 where: short stacking energy: -190.155 Base-Backbone interact. energy: -0.155 local terms energy: -205.156562 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -28.428 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: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -654.647286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.647286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.647286 (E_RNA) where: Base-Base interactions energy: -448.068 where: short stacking energy: -197.293 Base-Backbone interact. energy: 1.452 local terms energy: -208.032058 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -552.319514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.319514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.319514 (E_RNA) where: Base-Base interactions energy: -363.536 where: short stacking energy: -168.157 Base-Backbone interact. energy: -0.170 local terms energy: -188.612912 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -35.064 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: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -430.872565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.872565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.872565 (E_RNA) where: Base-Base interactions energy: -269.140 where: short stacking energy: -122.489 Base-Backbone interact. energy: -1.649 local terms energy: -160.083776 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -22.505 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: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -204.241443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.241443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.241443 (E_RNA) where: Base-Base interactions energy: -74.567 where: short stacking energy: -64.440 Base-Backbone interact. energy: 1.357 local terms energy: -131.030986 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: 2.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -900.113571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.113571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.113571 (E_RNA) where: Base-Base interactions energy: -643.198 where: short stacking energy: -256.786 Base-Backbone interact. energy: 1.040 local terms energy: -257.954693 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -58.188 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -74.689 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: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -833.176034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.176034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.176034 (E_RNA) where: Base-Base interactions energy: -576.294 where: short stacking energy: -247.186 Base-Backbone interact. energy: -1.298 local terms energy: -255.584227 where: bonds (distance) C4'-P energy: -51.769 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -72.860 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: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -844.264155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.264155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.264155 (E_RNA) where: Base-Base interactions energy: -585.377 where: short stacking energy: -239.710 Base-Backbone interact. energy: -1.315 local terms energy: -257.571969 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -55.807 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -72.018 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: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -780.317565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.317565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.317565 (E_RNA) where: Base-Base interactions energy: -560.357 where: short stacking energy: -227.421 Base-Backbone interact. energy: -1.000 local terms energy: -218.960429 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -63.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -687.510653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.510653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.510653 (E_RNA) where: Base-Base interactions energy: -477.360 where: short stacking energy: -185.672 Base-Backbone interact. energy: -1.433 local terms energy: -208.717548 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -49.156 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -44.789 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: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -710.178495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.178495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.178495 (E_RNA) where: Base-Base interactions energy: -505.728 where: short stacking energy: -202.788 Base-Backbone interact. energy: -0.262 local terms energy: -204.188108 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -34.805 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -629.604509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.604509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.604509 (E_RNA) where: Base-Base interactions energy: -422.814 where: short stacking energy: -179.368 Base-Backbone interact. energy: 1.627 local terms energy: -208.417883 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -46.472 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: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -520.902408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.902408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.902408 (E_RNA) where: Base-Base interactions energy: -356.255 where: short stacking energy: -150.280 Base-Backbone interact. energy: -0.390 local terms energy: -164.257096 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -21.565 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: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -438.531127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.531127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.531127 (E_RNA) where: Base-Base interactions energy: -265.944 where: short stacking energy: -130.786 Base-Backbone interact. energy: -0.270 local terms energy: -172.317562 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -23.839 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: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -197.232935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.232935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.232935 (E_RNA) where: Base-Base interactions energy: -60.351 where: short stacking energy: -49.757 Base-Backbone interact. energy: -0.824 local terms energy: -136.058700 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: 5.832 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: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -888.091292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.091292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.091292 (E_RNA) where: Base-Base interactions energy: -624.905 where: short stacking energy: -248.563 Base-Backbone interact. energy: -0.421 local terms energy: -262.764968 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -51.906 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -77.063 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: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -844.710333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.710333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.710333 (E_RNA) where: Base-Base interactions energy: -600.422 where: short stacking energy: -252.066 Base-Backbone interact. energy: -1.009 local terms energy: -243.279530 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -69.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -825.436729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.436729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.436729 (E_RNA) where: Base-Base interactions energy: -569.805 where: short stacking energy: -241.602 Base-Backbone interact. energy: -1.686 local terms energy: -253.945938 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -73.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -781.028263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.028263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.028263 (E_RNA) where: Base-Base interactions energy: -552.269 where: short stacking energy: -216.369 Base-Backbone interact. energy: -2.176 local terms energy: -226.583500 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -47.422 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -59.408 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: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -722.247246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.247246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.247246 (E_RNA) where: Base-Base interactions energy: -508.137 where: short stacking energy: -205.922 Base-Backbone interact. energy: 0.382 local terms energy: -214.492490 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -56.711 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: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -734.864118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.864118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.864118 (E_RNA) where: Base-Base interactions energy: -523.806 where: short stacking energy: -211.183 Base-Backbone interact. energy: -0.617 local terms energy: -210.441369 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -59.750 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: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -652.686651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.686651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.686651 (E_RNA) where: Base-Base interactions energy: -426.077 where: short stacking energy: -188.351 Base-Backbone interact. energy: -1.221 local terms energy: -225.389124 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -53.251 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: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -551.338787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.338787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.338787 (E_RNA) where: Base-Base interactions energy: -371.732 where: short stacking energy: -161.778 Base-Backbone interact. energy: 0.423 local terms energy: -180.029971 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -20.299 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: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -399.353456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.353456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.353456 (E_RNA) where: Base-Base interactions energy: -244.947 where: short stacking energy: -118.804 Base-Backbone interact. energy: -0.954 local terms energy: -153.451854 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -225.569085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.569085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.569085 (E_RNA) where: Base-Base interactions energy: -94.322 where: short stacking energy: -91.965 Base-Backbone interact. energy: 1.192 local terms energy: -132.438926 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -6.331 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: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -886.845694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.845694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.845694 (E_RNA) where: Base-Base interactions energy: -615.517 where: short stacking energy: -258.482 Base-Backbone interact. energy: -1.091 local terms energy: -270.237588 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -51.461 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -41.964 tors. eta vs tors. theta energy: -78.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -848.694828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.694828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.694828 (E_RNA) where: Base-Base interactions energy: -605.517 where: short stacking energy: -261.484 Base-Backbone interact. energy: -1.042 local terms energy: -242.136030 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -67.456 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: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -821.684700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.684700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.684700 (E_RNA) where: Base-Base interactions energy: -567.839 where: short stacking energy: -246.730 Base-Backbone interact. energy: 0.642 local terms energy: -254.487776 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -45.087 tors. eta vs tors. theta energy: -70.379 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: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -789.302183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.302183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.302183 (E_RNA) where: Base-Base interactions energy: -561.348 where: short stacking energy: -228.297 Base-Backbone interact. energy: -1.362 local terms energy: -226.593061 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -64.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -759.991296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.991296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.991296 (E_RNA) where: Base-Base interactions energy: -533.552 where: short stacking energy: -228.299 Base-Backbone interact. energy: -0.334 local terms energy: -226.106178 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -54.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -733.159042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.159042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.159042 (E_RNA) where: Base-Base interactions energy: -522.589 where: short stacking energy: -212.861 Base-Backbone interact. energy: -0.447 local terms energy: -210.123007 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -58.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -579.019937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.019937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.019937 (E_RNA) where: Base-Base interactions energy: -387.981 where: short stacking energy: -176.010 Base-Backbone interact. energy: -0.433 local terms energy: -190.606608 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -44.342 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: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -594.933783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.933783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.933783 (E_RNA) where: Base-Base interactions energy: -397.545 where: short stacking energy: -178.153 Base-Backbone interact. energy: -0.973 local terms energy: -196.414872 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -26.132 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: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -422.864329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.864329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.864329 (E_RNA) where: Base-Base interactions energy: -261.800 where: short stacking energy: -134.275 Base-Backbone interact. energy: -0.985 local terms energy: -160.079559 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -27.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -201.180829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.180829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.180829 (E_RNA) where: Base-Base interactions energy: -66.177 where: short stacking energy: -45.745 Base-Backbone interact. energy: 1.206 local terms energy: -136.209725 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: 4.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -895.874572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.874572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.874572 (E_RNA) where: Base-Base interactions energy: -635.668 where: short stacking energy: -266.583 Base-Backbone interact. energy: -0.440 local terms energy: -259.766262 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -60.511 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -78.391 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: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -842.105902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.105902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.105902 (E_RNA) where: Base-Base interactions energy: -588.529 where: short stacking energy: -248.235 Base-Backbone interact. energy: -1.710 local terms energy: -251.867131 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -75.684 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: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -839.222448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.222448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.222448 (E_RNA) where: Base-Base interactions energy: -587.859 where: short stacking energy: -241.467 Base-Backbone interact. energy: 0.313 local terms energy: -251.676773 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -56.256 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -65.187 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: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -810.586085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.586085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.586085 (E_RNA) where: Base-Base interactions energy: -564.074 where: short stacking energy: -223.856 Base-Backbone interact. energy: -1.471 local terms energy: -245.041149 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -50.834 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -62.265 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: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -749.198656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.198656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.198656 (E_RNA) where: Base-Base interactions energy: -539.147 where: short stacking energy: -228.732 Base-Backbone interact. energy: -0.095 local terms energy: -209.957137 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -46.252 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -55.920 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: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -675.954922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.954922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.954922 (E_RNA) where: Base-Base interactions energy: -471.911 where: short stacking energy: -182.448 Base-Backbone interact. energy: 2.064 local terms energy: -206.107983 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -38.496 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: 483 Temperature: 1.200000 Total energy: -578.666729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.666729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.666729 (E_RNA) where: Base-Base interactions energy: -381.827 where: short stacking energy: -162.534 Base-Backbone interact. energy: -1.255 local terms energy: -195.584883 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -40.458 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: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -642.832154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.832154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.832154 (E_RNA) where: Base-Base interactions energy: -444.906 where: short stacking energy: -202.800 Base-Backbone interact. energy: -1.220 local terms energy: -196.705587 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -57.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -414.160288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.160288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.160288 (E_RNA) where: Base-Base interactions energy: -254.643 where: short stacking energy: -101.106 Base-Backbone interact. energy: 1.565 local terms energy: -161.081906 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -15.453 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: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -211.786604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.786604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.786604 (E_RNA) where: Base-Base interactions energy: -81.270 where: short stacking energy: -68.048 Base-Backbone interact. energy: -0.540 local terms energy: -129.976416 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: 4.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -889.924205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.924205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.924205 (E_RNA) where: Base-Base interactions energy: -625.645 where: short stacking energy: -255.100 Base-Backbone interact. energy: -0.834 local terms energy: -263.444943 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -80.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -827.351855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.351855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.351855 (E_RNA) where: Base-Base interactions energy: -576.153 where: short stacking energy: -239.400 Base-Backbone interact. energy: -1.154 local terms energy: -250.044754 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -67.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -842.617463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.617463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.617463 (E_RNA) where: Base-Base interactions energy: -583.091 where: short stacking energy: -248.735 Base-Backbone interact. energy: -1.208 local terms energy: -258.318717 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -55.960 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -71.637 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: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -777.958426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.958426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.958426 (E_RNA) where: Base-Base interactions energy: -555.746 where: short stacking energy: -226.241 Base-Backbone interact. energy: -0.739 local terms energy: -221.473528 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -60.180 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: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -726.803398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.803398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.803398 (E_RNA) where: Base-Base interactions energy: -512.166 where: short stacking energy: -194.210 Base-Backbone interact. energy: -1.105 local terms energy: -213.532465 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -38.381 tors. eta vs tors. theta energy: -52.977 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: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -703.079247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.079247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.079247 (E_RNA) where: Base-Base interactions energy: -496.171 where: short stacking energy: -204.445 Base-Backbone interact. energy: -0.076 local terms energy: -206.832677 where: bonds (distance) C4'-P energy: -48.014 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -50.360 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: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -618.340113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.340113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.340113 (E_RNA) where: Base-Base interactions energy: -427.915 where: short stacking energy: -190.974 Base-Backbone interact. energy: -0.197 local terms energy: -190.227327 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -26.640 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: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -573.746406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.746406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.746406 (E_RNA) where: Base-Base interactions energy: -381.608 where: short stacking energy: -169.224 Base-Backbone interact. energy: -0.385 local terms energy: -191.753468 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -424.344654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.344654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.344654 (E_RNA) where: Base-Base interactions energy: -262.344 where: short stacking energy: -120.019 Base-Backbone interact. energy: -1.638 local terms energy: -160.362065 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -208.338400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.338400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.338400 (E_RNA) where: Base-Base interactions energy: -87.528 where: short stacking energy: -72.024 Base-Backbone interact. energy: -0.623 local terms energy: -120.186554 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: 6.718 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: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -889.712135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.712135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.712135 (E_RNA) where: Base-Base interactions energy: -621.655 where: short stacking energy: -256.475 Base-Backbone interact. energy: -1.608 local terms energy: -266.448300 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -53.961 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -74.822 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: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -846.056201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.056201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.056201 (E_RNA) where: Base-Base interactions energy: -590.460 where: short stacking energy: -243.136 Base-Backbone interact. energy: -1.407 local terms energy: -254.189671 where: bonds (distance) C4'-P energy: -49.545 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -71.588 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: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -833.781889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.781889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.781889 (E_RNA) where: Base-Base interactions energy: -583.122 where: short stacking energy: -246.902 Base-Backbone interact. energy: 0.057 local terms energy: -250.717166 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -53.187 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -71.343 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: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -768.179249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.179249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.179249 (E_RNA) where: Base-Base interactions energy: -545.245 where: short stacking energy: -219.361 Base-Backbone interact. energy: -0.718 local terms energy: -222.216389 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -58.517 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: 485 Temperature: 1.100000 Total energy: -743.918763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.918763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.918763 (E_RNA) where: Base-Base interactions energy: -530.910 where: short stacking energy: -201.144 Base-Backbone interact. energy: -0.678 local terms energy: -212.330664 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -55.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -697.448733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.448733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.448733 (E_RNA) where: Base-Base interactions energy: -492.718 where: short stacking energy: -208.827 Base-Backbone interact. energy: -0.980 local terms energy: -203.751090 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -55.968 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: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -634.864781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.864781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.864781 (E_RNA) where: Base-Base interactions energy: -436.527 where: short stacking energy: -188.444 Base-Backbone interact. energy: 0.402 local terms energy: -198.740703 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -24.916 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: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -538.094186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.094186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.094186 (E_RNA) where: Base-Base interactions energy: -354.739 where: short stacking energy: -166.186 Base-Backbone interact. energy: 0.701 local terms energy: -184.056917 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -39.822 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: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -413.964946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.964946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.964946 (E_RNA) where: Base-Base interactions energy: -258.044 where: short stacking energy: -111.806 Base-Backbone interact. energy: -1.297 local terms energy: -154.624157 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -18.786 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: 10, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -204.280191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.280191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.280191 (E_RNA) where: Base-Base interactions energy: -78.045 where: short stacking energy: -71.148 Base-Backbone interact. energy: -1.463 local terms energy: -124.771484 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -6.706 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: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -877.659734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.659734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.659734 (E_RNA) where: Base-Base interactions energy: -614.593 where: short stacking energy: -256.182 Base-Backbone interact. energy: -1.888 local terms energy: -261.178333 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -76.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -831.934394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.934394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.934394 (E_RNA) where: Base-Base interactions energy: -583.002 where: short stacking energy: -241.085 Base-Backbone interact. energy: -1.703 local terms energy: -247.229928 where: bonds (distance) C4'-P energy: -51.894 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -51.874 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -71.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -826.915792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.915792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.915792 (E_RNA) where: Base-Base interactions energy: -582.140 where: short stacking energy: -251.771 Base-Backbone interact. energy: -1.283 local terms energy: -243.492518 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -53.390 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -70.081 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: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -777.412662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.412662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.412662 (E_RNA) where: Base-Base interactions energy: -544.257 where: short stacking energy: -220.656 Base-Backbone interact. energy: -1.885 local terms energy: -231.270308 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -58.239 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: 486 Temperature: 1.100000 Total energy: -725.670901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.670901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.670901 (E_RNA) where: Base-Base interactions energy: -499.111 where: short stacking energy: -210.296 Base-Backbone interact. energy: -0.069 local terms energy: -226.490969 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -56.352 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: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -706.778115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.778115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.778115 (E_RNA) where: Base-Base interactions energy: -496.120 where: short stacking energy: -184.908 Base-Backbone interact. energy: 2.300 local terms energy: -212.958044 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -48.836 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: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -614.562822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.562822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.562822 (E_RNA) where: Base-Base interactions energy: -423.161 where: short stacking energy: -184.916 Base-Backbone interact. energy: -1.051 local terms energy: -190.350980 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -525.217689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.217689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.217689 (E_RNA) where: Base-Base interactions energy: -362.736 where: short stacking energy: -150.091 Base-Backbone interact. energy: 0.965 local terms energy: -163.446511 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -32.344 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: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -387.042634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.042634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.042634 (E_RNA) where: Base-Base interactions energy: -229.893 where: short stacking energy: -118.149 Base-Backbone interact. energy: -1.203 local terms energy: -155.946027 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -13.354 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: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -207.587147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.587147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.587147 (E_RNA) where: Base-Base interactions energy: -70.494 where: short stacking energy: -67.033 Base-Backbone interact. energy: -0.319 local terms energy: -136.774173 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -6.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -893.602660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.602660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.602660 (E_RNA) where: Base-Base interactions energy: -622.573 where: short stacking energy: -263.001 Base-Backbone interact. energy: -1.471 local terms energy: -269.558973 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -42.500 tors. eta vs tors. theta energy: -75.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -835.672716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.672716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.672716 (E_RNA) where: Base-Base interactions energy: -587.253 where: short stacking energy: -245.752 Base-Backbone interact. energy: -1.813 local terms energy: -246.606397 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -72.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -822.050460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.050460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.050460 (E_RNA) where: Base-Base interactions energy: -569.613 where: short stacking energy: -253.417 Base-Backbone interact. energy: -1.431 local terms energy: -251.006403 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -72.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -756.541422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.541422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.541422 (E_RNA) where: Base-Base interactions energy: -522.280 where: short stacking energy: -216.369 Base-Backbone interact. energy: -0.473 local terms energy: -233.788162 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -51.639 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -61.802 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: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -754.880013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.880013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.880013 (E_RNA) where: Base-Base interactions energy: -545.492 where: short stacking energy: -231.210 Base-Backbone interact. energy: -0.910 local terms energy: -208.478611 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -59.335 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: 487 Temperature: 1.150000 Total energy: -727.302155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.302155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.302155 (E_RNA) where: Base-Base interactions energy: -504.844 where: short stacking energy: -202.804 Base-Backbone interact. energy: 1.207 local terms energy: -223.665838 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -673.029403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.029403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.029403 (E_RNA) where: Base-Base interactions energy: -474.289 where: short stacking energy: -202.805 Base-Backbone interact. energy: -0.301 local terms energy: -198.439296 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -60.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -549.160847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.160847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.160847 (E_RNA) where: Base-Base interactions energy: -362.107 where: short stacking energy: -153.058 Base-Backbone interact. energy: 1.644 local terms energy: -188.697740 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -31.144 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: 487 Temperature: 1.300000 Total energy: -401.797635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.797635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.797635 (E_RNA) where: Base-Base interactions energy: -248.767 where: short stacking energy: -114.835 Base-Backbone interact. energy: -0.341 local terms energy: -152.689982 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -15.839 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: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -199.440961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.440961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.440961 (E_RNA) where: Base-Base interactions energy: -69.150 where: short stacking energy: -65.297 Base-Backbone interact. energy: 0.154 local terms energy: -130.445092 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: 6.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -863.766415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.766415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.766415 (E_RNA) where: Base-Base interactions energy: -613.503 where: short stacking energy: -257.423 Base-Backbone interact. energy: -1.464 local terms energy: -248.799327 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -72.686 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: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -874.606042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.606042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.606042 (E_RNA) where: Base-Base interactions energy: -620.480 where: short stacking energy: -246.810 Base-Backbone interact. energy: -0.573 local terms energy: -253.553568 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -72.571 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: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -833.008974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.008974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.008974 (E_RNA) where: Base-Base interactions energy: -588.393 where: short stacking energy: -255.408 Base-Backbone interact. energy: -0.298 local terms energy: -244.318025 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -78.162 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: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -763.939053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.939053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.939053 (E_RNA) where: Base-Base interactions energy: -531.993 where: short stacking energy: -220.186 Base-Backbone interact. energy: 0.448 local terms energy: -232.394581 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -61.132 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: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -720.751907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.751907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.751907 (E_RNA) where: Base-Base interactions energy: -509.176 where: short stacking energy: -196.497 Base-Backbone interact. energy: -1.684 local terms energy: -209.892021 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -45.603 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: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -717.911187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.911187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.911187 (E_RNA) where: Base-Base interactions energy: -503.625 where: short stacking energy: -201.701 Base-Backbone interact. energy: 1.792 local terms energy: -216.078544 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -58.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -683.547122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.547122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.547122 (E_RNA) where: Base-Base interactions energy: -462.834 where: short stacking energy: -197.780 Base-Backbone interact. energy: -1.149 local terms energy: -219.563673 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -56.052 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: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -558.666694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.666694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.666694 (E_RNA) where: Base-Base interactions energy: -375.266 where: short stacking energy: -166.161 Base-Backbone interact. energy: 1.648 local terms energy: -185.048361 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -45.195 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -410.139217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.139217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.139217 (E_RNA) where: Base-Base interactions energy: -248.823 where: short stacking energy: -119.360 Base-Backbone interact. energy: -2.219 local terms energy: -159.097962 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -27.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -206.792365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.792365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.792365 (E_RNA) where: Base-Base interactions energy: -54.868 where: short stacking energy: -54.868 Base-Backbone interact. energy: -0.330 local terms energy: -151.594899 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: 0.029 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: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -871.078663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.078663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.078663 (E_RNA) where: Base-Base interactions energy: -598.431 where: short stacking energy: -254.221 Base-Backbone interact. energy: -1.110 local terms energy: -271.537248 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -38.351 tors. eta vs tors. theta energy: -76.434 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: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -851.934270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.934270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.934270 (E_RNA) where: Base-Base interactions energy: -608.308 where: short stacking energy: -249.373 Base-Backbone interact. energy: -0.363 local terms energy: -243.263729 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -52.438 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -69.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -858.814094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.814094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.814094 (E_RNA) where: Base-Base interactions energy: -617.824 where: short stacking energy: -243.388 Base-Backbone interact. energy: -1.640 local terms energy: -239.349547 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -35.607 tors. eta vs tors. theta energy: -67.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -758.619852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.619852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.619852 (E_RNA) where: Base-Base interactions energy: -523.547 where: short stacking energy: -222.792 Base-Backbone interact. energy: -0.691 local terms energy: -234.381779 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -63.116 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: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -757.669574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.669574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.669574 (E_RNA) where: Base-Base interactions energy: -538.564 where: short stacking energy: -224.446 Base-Backbone interact. energy: -0.264 local terms energy: -218.841610 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -63.317 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: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -717.133982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.133982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.133982 (E_RNA) where: Base-Base interactions energy: -505.920 where: short stacking energy: -209.984 Base-Backbone interact. energy: -0.280 local terms energy: -210.933646 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -55.181 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: 489 Temperature: 1.200000 Total energy: -671.327346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.327346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.327346 (E_RNA) where: Base-Base interactions energy: -454.313 where: short stacking energy: -198.413 Base-Backbone interact. energy: -0.249 local terms energy: -216.765399 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -59.646 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: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -567.356109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.356109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.356109 (E_RNA) where: Base-Base interactions energy: -389.444 where: short stacking energy: -171.708 Base-Backbone interact. energy: -0.888 local terms energy: -177.023996 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -38.939 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: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -398.615247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.615247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.615247 (E_RNA) where: Base-Base interactions energy: -248.590 where: short stacking energy: -126.106 Base-Backbone interact. energy: 0.678 local terms energy: -150.703509 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -17.313 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: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -206.090451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.090451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.090451 (E_RNA) where: Base-Base interactions energy: -82.841 where: short stacking energy: -82.841 Base-Backbone interact. energy: 3.274 local terms energy: -126.523064 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: 0.695 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: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -869.556546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.556546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.556546 (E_RNA) where: Base-Base interactions energy: -602.625 where: short stacking energy: -254.193 Base-Backbone interact. energy: -1.801 local terms energy: -265.130644 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -55.961 flat angles P-C4'-P energy: -40.752 tors. eta vs tors. theta energy: -74.712 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: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -846.443299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.443299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.443299 (E_RNA) where: Base-Base interactions energy: -593.495 where: short stacking energy: -259.614 Base-Backbone interact. energy: -0.875 local terms energy: -252.073407 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -73.067 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: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -848.244902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.244902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.244902 (E_RNA) where: Base-Base interactions energy: -601.934 where: short stacking energy: -250.927 Base-Backbone interact. energy: 1.020 local terms energy: -247.330753 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -71.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -768.723185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.723185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.723185 (E_RNA) where: Base-Base interactions energy: -543.280 where: short stacking energy: -238.720 Base-Backbone interact. energy: -0.231 local terms energy: -225.212165 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -65.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -723.195787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.195787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.195787 (E_RNA) where: Base-Base interactions energy: -511.419 where: short stacking energy: -219.896 Base-Backbone interact. energy: -0.579 local terms energy: -211.197509 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -57.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -731.917226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.917226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.917226 (E_RNA) where: Base-Base interactions energy: -515.548 where: short stacking energy: -189.092 Base-Backbone interact. energy: -0.993 local terms energy: -215.375891 where: bonds (distance) C4'-P energy: -48.447 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -26.270 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -669.917254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.917254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.917254 (E_RNA) where: Base-Base interactions energy: -464.573 where: short stacking energy: -209.315 Base-Backbone interact. energy: 0.357 local terms energy: -205.700974 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -59.451 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: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -548.623366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.623366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.623366 (E_RNA) where: Base-Base interactions energy: -358.334 where: short stacking energy: -165.509 Base-Backbone interact. energy: -1.215 local terms energy: -189.073913 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -412.381079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.381079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.381079 (E_RNA) where: Base-Base interactions energy: -240.854 where: short stacking energy: -104.284 Base-Backbone interact. energy: -0.348 local terms energy: -171.178755 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -206.189396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.189396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.189396 (E_RNA) where: Base-Base interactions energy: -71.632 where: short stacking energy: -48.501 Base-Backbone interact. energy: -0.752 local terms energy: -133.805445 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: 6.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -872.977082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.977082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.977082 (E_RNA) where: Base-Base interactions energy: -612.699 where: short stacking energy: -244.454 Base-Backbone interact. energy: -0.286 local terms energy: -259.991597 where: bonds (distance) C4'-P energy: -48.948 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -74.185 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: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -871.018144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.018144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.018144 (E_RNA) where: Base-Base interactions energy: -610.138 where: short stacking energy: -255.991 Base-Backbone interact. energy: -1.115 local terms energy: -259.765482 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -56.372 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -75.361 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: 491 Temperature: 1.000000 Total energy: -841.786646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.786646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.786646 (E_RNA) where: Base-Base interactions energy: -581.389 where: short stacking energy: -243.249 Base-Backbone interact. energy: -0.724 local terms energy: -259.674336 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -55.736 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -76.411 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: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -732.731365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.731365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.731365 (E_RNA) where: Base-Base interactions energy: -515.417 where: short stacking energy: -218.540 Base-Backbone interact. energy: -1.071 local terms energy: -216.243878 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -53.276 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: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -722.096474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.096474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.096474 (E_RNA) where: Base-Base interactions energy: -495.599 where: short stacking energy: -225.394 Base-Backbone interact. energy: -0.730 local terms energy: -225.767487 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -56.667 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: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -707.964649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.964649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.964649 (E_RNA) where: Base-Base interactions energy: -492.061 where: short stacking energy: -181.313 Base-Backbone interact. energy: 2.115 local terms energy: -218.018862 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -670.901413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.901413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.901413 (E_RNA) where: Base-Base interactions energy: -448.259 where: short stacking energy: -195.957 Base-Backbone interact. energy: -1.112 local terms energy: -221.531220 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -59.922 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: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -545.013181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.013181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.013181 (E_RNA) where: Base-Base interactions energy: -357.747 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.526 local terms energy: -186.740370 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -441.337037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.337037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.337037 (E_RNA) where: Base-Base interactions energy: -288.993 where: short stacking energy: -124.504 Base-Backbone interact. energy: -0.013 local terms energy: -152.330660 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -19.125 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: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -218.785717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.785717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.785717 (E_RNA) where: Base-Base interactions energy: -102.104 where: short stacking energy: -50.026 Base-Backbone interact. energy: 10.340 local terms energy: -127.021559 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: 3.724 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: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -874.530474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.530474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.530474 (E_RNA) where: Base-Base interactions energy: -606.825 where: short stacking energy: -255.585 Base-Backbone interact. energy: 0.974 local terms energy: -268.679127 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -77.388 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: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -854.556972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.556972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.556972 (E_RNA) where: Base-Base interactions energy: -598.269 where: short stacking energy: -255.190 Base-Backbone interact. energy: -1.198 local terms energy: -255.089790 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -51.425 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -74.542 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: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -827.657724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.657724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.657724 (E_RNA) where: Base-Base interactions energy: -580.754 where: short stacking energy: -249.496 Base-Backbone interact. energy: 2.943 local terms energy: -249.847190 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -71.414 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: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -742.792453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.792453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.792453 (E_RNA) where: Base-Base interactions energy: -514.067 where: short stacking energy: -200.841 Base-Backbone interact. energy: -2.411 local terms energy: -226.314867 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -54.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -753.342281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.342281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.342281 (E_RNA) where: Base-Base interactions energy: -520.497 where: short stacking energy: -227.811 Base-Backbone interact. energy: 0.612 local terms energy: -233.457342 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -65.012 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: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -717.969778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.969778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.969778 (E_RNA) where: Base-Base interactions energy: -518.234 where: short stacking energy: -195.088 Base-Backbone interact. energy: -0.316 local terms energy: -199.420140 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -56.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -680.223159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.223159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.223159 (E_RNA) where: Base-Base interactions energy: -450.197 where: short stacking energy: -207.684 Base-Backbone interact. energy: 0.402 local terms energy: -230.427517 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -57.451 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -60.594 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: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -550.108211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.108211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.108211 (E_RNA) where: Base-Base interactions energy: -364.432 where: short stacking energy: -170.780 Base-Backbone interact. energy: 0.863 local terms energy: -186.539659 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -42.643 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: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -445.429166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.429166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.429166 (E_RNA) where: Base-Base interactions energy: -282.102 where: short stacking energy: -116.559 Base-Backbone interact. energy: -1.739 local terms energy: -161.588029 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -22.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -213.382725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.382725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.382725 (E_RNA) where: Base-Base interactions energy: -90.165 where: short stacking energy: -81.649 Base-Backbone interact. energy: -0.445 local terms energy: -122.772815 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -4.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -891.900503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.900503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.900503 (E_RNA) where: Base-Base interactions energy: -628.114 where: short stacking energy: -267.418 Base-Backbone interact. energy: -0.562 local terms energy: -263.224669 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -57.774 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -82.421 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: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -857.378640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.378640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.378640 (E_RNA) where: Base-Base interactions energy: -610.734 where: short stacking energy: -256.574 Base-Backbone interact. energy: -3.210 local terms energy: -243.434593 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -72.129 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: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -823.232234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.232234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.232234 (E_RNA) where: Base-Base interactions energy: -582.483 where: short stacking energy: -244.040 Base-Backbone interact. energy: -0.653 local terms energy: -240.096410 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -53.064 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -67.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -765.625451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.625451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.625451 (E_RNA) where: Base-Base interactions energy: -521.188 where: short stacking energy: -230.733 Base-Backbone interact. energy: 0.567 local terms energy: -245.005278 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -69.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -748.324228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.324228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.324228 (E_RNA) where: Base-Base interactions energy: -518.834 where: short stacking energy: -212.463 Base-Backbone interact. energy: 0.388 local terms energy: -229.878792 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -54.272 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: 493 Temperature: 1.150000 Total energy: -706.442429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.442429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.442429 (E_RNA) where: Base-Base interactions energy: -492.948 where: short stacking energy: -201.011 Base-Backbone interact. energy: 0.240 local terms energy: -213.734622 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -52.083 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: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -677.995239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.995239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.995239 (E_RNA) where: Base-Base interactions energy: -466.660 where: short stacking energy: -206.716 Base-Backbone interact. energy: -0.622 local terms energy: -210.713386 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -60.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -551.343078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.343078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.343078 (E_RNA) where: Base-Base interactions energy: -353.890 where: short stacking energy: -168.753 Base-Backbone interact. energy: -1.206 local terms energy: -196.246962 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -44.061 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: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -400.259026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.259026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.259026 (E_RNA) where: Base-Base interactions energy: -245.599 where: short stacking energy: -118.398 Base-Backbone interact. energy: -0.917 local terms energy: -153.743200 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -249.866031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.866031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.866031 (E_RNA) where: Base-Base interactions energy: -99.982 where: short stacking energy: -66.481 Base-Backbone interact. energy: -0.286 local terms energy: -149.597573 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -9.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -897.543407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.543407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.543407 (E_RNA) where: Base-Base interactions energy: -635.313 where: short stacking energy: -260.076 Base-Backbone interact. energy: -0.403 local terms energy: -261.828137 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -41.617 tors. eta vs tors. theta energy: -76.310 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: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -842.806409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.806409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.806409 (E_RNA) where: Base-Base interactions energy: -587.512 where: short stacking energy: -254.521 Base-Backbone interact. energy: -0.495 local terms energy: -254.798731 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -71.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -823.361960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.361960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.361960 (E_RNA) where: Base-Base interactions energy: -563.875 where: short stacking energy: -246.458 Base-Backbone interact. energy: 0.956 local terms energy: -260.443046 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -52.882 flat angles P-C4'-P energy: -40.706 tors. eta vs tors. theta energy: -76.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -766.741395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.741395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.741395 (E_RNA) where: Base-Base interactions energy: -547.244 where: short stacking energy: -243.038 Base-Backbone interact. energy: -0.592 local terms energy: -218.905307 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -67.839 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: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -737.735884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.735884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.735884 (E_RNA) where: Base-Base interactions energy: -529.258 where: short stacking energy: -217.602 Base-Backbone interact. energy: -2.268 local terms energy: -206.209996 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -60.362 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: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -706.277766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.277766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.277766 (E_RNA) where: Base-Base interactions energy: -488.682 where: short stacking energy: -206.995 Base-Backbone interact. energy: -0.079 local terms energy: -217.517077 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -56.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -668.453206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.453206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.453206 (E_RNA) where: Base-Base interactions energy: -474.257 where: short stacking energy: -219.008 Base-Backbone interact. energy: -0.214 local terms energy: -193.981728 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -60.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -539.603452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.603452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.603452 (E_RNA) where: Base-Base interactions energy: -364.096 where: short stacking energy: -160.588 Base-Backbone interact. energy: -0.167 local terms energy: -175.340156 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -41.894 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: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -418.081280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.081280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.081280 (E_RNA) where: Base-Base interactions energy: -245.577 where: short stacking energy: -110.011 Base-Backbone interact. energy: -0.119 local terms energy: -172.385263 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -19.377 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: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -230.340864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.340864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.340864 (E_RNA) where: Base-Base interactions energy: -97.684 where: short stacking energy: -59.609 Base-Backbone interact. energy: 0.899 local terms energy: -133.556210 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: 4.402 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: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -883.090778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.090778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.090778 (E_RNA) where: Base-Base interactions energy: -629.001 where: short stacking energy: -255.744 Base-Backbone interact. energy: -0.433 local terms energy: -253.656808 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -70.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -853.237851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.237851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.237851 (E_RNA) where: Base-Base interactions energy: -601.041 where: short stacking energy: -248.960 Base-Backbone interact. energy: -1.641 local terms energy: -250.556616 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -41.394 tors. eta vs tors. theta energy: -74.146 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: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -832.904482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.904482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.904482 (E_RNA) where: Base-Base interactions energy: -580.905 where: short stacking energy: -242.441 Base-Backbone interact. energy: 0.710 local terms energy: -252.710236 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -53.263 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -69.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -756.287976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.287976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.287976 (E_RNA) where: Base-Base interactions energy: -532.812 where: short stacking energy: -235.140 Base-Backbone interact. energy: 0.465 local terms energy: -223.940417 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -66.891 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: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -746.751487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.751487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.751487 (E_RNA) where: Base-Base interactions energy: -527.465 where: short stacking energy: -223.899 Base-Backbone interact. energy: -0.831 local terms energy: -218.455941 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -61.629 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: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -681.345205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.345205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.345205 (E_RNA) where: Base-Base interactions energy: -456.026 where: short stacking energy: -192.181 Base-Backbone interact. energy: -0.568 local terms energy: -224.751420 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -61.102 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: 495 Temperature: 1.200000 Total energy: -715.835040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.835040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.835040 (E_RNA) where: Base-Base interactions energy: -505.946 where: short stacking energy: -220.110 Base-Backbone interact. energy: -0.148 local terms energy: -209.741399 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -61.685 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: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -564.573960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.573960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.573960 (E_RNA) where: Base-Base interactions energy: -363.235 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.757 local terms energy: -200.581267 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -45.987 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -44.304 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: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -418.944629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.944629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.944629 (E_RNA) where: Base-Base interactions energy: -256.598 where: short stacking energy: -118.815 Base-Backbone interact. energy: 0.011 local terms energy: -162.356963 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -14.704 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: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -232.949197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.949197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.949197 (E_RNA) where: Base-Base interactions energy: -109.744 where: short stacking energy: -70.380 Base-Backbone interact. energy: -1.219 local terms energy: -121.985888 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -4.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -862.246386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.246386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.246386 (E_RNA) where: Base-Base interactions energy: -600.089 where: short stacking energy: -252.934 Base-Backbone interact. energy: -2.235 local terms energy: -259.922012 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -43.617 tors. eta vs tors. theta energy: -74.201 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: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -864.037309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.037309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.037309 (E_RNA) where: Base-Base interactions energy: -603.325 where: short stacking energy: -242.608 Base-Backbone interact. energy: -1.611 local terms energy: -259.101469 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -52.044 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -75.660 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: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -822.726721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.726721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.726721 (E_RNA) where: Base-Base interactions energy: -594.183 where: short stacking energy: -250.203 Base-Backbone interact. energy: -1.621 local terms energy: -226.922037 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -66.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -763.293245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.293245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.293245 (E_RNA) where: Base-Base interactions energy: -521.378 where: short stacking energy: -226.651 Base-Backbone interact. energy: -0.762 local terms energy: -241.152638 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -51.186 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -69.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -761.701921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.701921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.701921 (E_RNA) where: Base-Base interactions energy: -537.014 where: short stacking energy: -224.034 Base-Backbone interact. energy: -0.543 local terms energy: -224.144561 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -34.576 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -59.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -707.972105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.972105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.972105 (E_RNA) where: Base-Base interactions energy: -480.417 where: short stacking energy: -212.611 Base-Backbone interact. energy: -0.474 local terms energy: -227.081425 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -58.574 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: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -689.800594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.800594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.800594 (E_RNA) where: Base-Base interactions energy: -494.990 where: short stacking energy: -194.074 Base-Backbone interact. energy: -0.632 local terms energy: -194.178276 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -52.212 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: 8, replica: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -540.215624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.215624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.215624 (E_RNA) where: Base-Base interactions energy: -364.822 where: short stacking energy: -152.538 Base-Backbone interact. energy: -0.226 local terms energy: -175.167528 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -42.866 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: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -408.719145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.719145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.719145 (E_RNA) where: Base-Base interactions energy: -248.176 where: short stacking energy: -107.823 Base-Backbone interact. energy: -0.732 local terms energy: -159.811896 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -15.610 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: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -202.035771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.035771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.035771 (E_RNA) where: Base-Base interactions energy: -85.311 where: short stacking energy: -63.267 Base-Backbone interact. energy: -1.313 local terms energy: -115.412029 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: 7.602 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: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -863.511140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.511140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.511140 (E_RNA) where: Base-Base interactions energy: -596.169 where: short stacking energy: -247.220 Base-Backbone interact. energy: -0.509 local terms energy: -266.832393 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -55.467 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -73.964 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: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -856.120524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.120524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.120524 (E_RNA) where: Base-Base interactions energy: -601.447 where: short stacking energy: -246.893 Base-Backbone interact. energy: -0.406 local terms energy: -254.267729 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -54.051 flat angles P-C4'-P energy: -41.986 tors. eta vs tors. theta energy: -70.202 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: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -815.869127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.869127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.869127 (E_RNA) where: Base-Base interactions energy: -557.710 where: short stacking energy: -229.271 Base-Backbone interact. energy: -2.201 local terms energy: -255.958590 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -73.440 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: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -772.988856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.988856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.988856 (E_RNA) where: Base-Base interactions energy: -524.983 where: short stacking energy: -227.120 Base-Backbone interact. energy: 0.253 local terms energy: -248.258086 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -54.240 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -64.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -770.651899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.651899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.651899 (E_RNA) where: Base-Base interactions energy: -531.226 where: short stacking energy: -236.027 Base-Backbone interact. energy: -0.329 local terms energy: -239.096774 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -36.292 tors. eta vs tors. theta energy: -63.041 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: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -700.613240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.613240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.613240 (E_RNA) where: Base-Base interactions energy: -464.934 where: short stacking energy: -222.682 Base-Backbone interact. energy: 0.270 local terms energy: -235.948623 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -51.874 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -70.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -658.578008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.578008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.578008 (E_RNA) where: Base-Base interactions energy: -460.884 where: short stacking energy: -192.882 Base-Backbone interact. energy: 2.586 local terms energy: -200.280201 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -565.221575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.221575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.221575 (E_RNA) where: Base-Base interactions energy: -370.278 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.388 local terms energy: -194.556232 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -46.000 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: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -417.510396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.510396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.510396 (E_RNA) where: Base-Base interactions energy: -252.280 where: short stacking energy: -115.056 Base-Backbone interact. energy: -0.571 local terms energy: -164.659491 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -13.673 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: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -217.646032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.646032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.646032 (E_RNA) where: Base-Base interactions energy: -89.590 where: short stacking energy: -62.333 Base-Backbone interact. energy: 3.277 local terms energy: -131.333623 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -861.479675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.479675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.479675 (E_RNA) where: Base-Base interactions energy: -607.068 where: short stacking energy: -255.984 Base-Backbone interact. energy: -1.760 local terms energy: -252.651581 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -71.926 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: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -866.517663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.517663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.517663 (E_RNA) where: Base-Base interactions energy: -600.383 where: short stacking energy: -248.762 Base-Backbone interact. energy: -0.593 local terms energy: -265.541478 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -56.858 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -74.191 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: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -819.438940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.438940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.438940 (E_RNA) where: Base-Base interactions energy: -575.515 where: short stacking energy: -244.571 Base-Backbone interact. energy: -0.034 local terms energy: -243.889660 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -68.930 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: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -762.787026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.787026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.787026 (E_RNA) where: Base-Base interactions energy: -514.923 where: short stacking energy: -209.671 Base-Backbone interact. energy: -0.341 local terms energy: -247.523179 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -62.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -745.955147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.955147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.955147 (E_RNA) where: Base-Base interactions energy: -505.619 where: short stacking energy: -213.693 Base-Backbone interact. energy: -0.903 local terms energy: -239.433103 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -51.357 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -62.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -693.987304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.987304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.987304 (E_RNA) where: Base-Base interactions energy: -476.198 where: short stacking energy: -229.216 Base-Backbone interact. energy: -1.521 local terms energy: -216.268862 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -64.155 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: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -675.858247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.858247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.858247 (E_RNA) where: Base-Base interactions energy: -480.591 where: short stacking energy: -205.391 Base-Backbone interact. energy: -0.146 local terms energy: -195.121279 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -50.661 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: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -576.432867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.432867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.432867 (E_RNA) where: Base-Base interactions energy: -386.322 where: short stacking energy: -172.620 Base-Backbone interact. energy: 0.719 local terms energy: -190.829978 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -41.067 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: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -427.822347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.822347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.822347 (E_RNA) where: Base-Base interactions energy: -280.515 where: short stacking energy: -123.579 Base-Backbone interact. energy: 0.419 local terms energy: -147.726781 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -17.630 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: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -231.886569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.886569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.886569 (E_RNA) where: Base-Base interactions energy: -111.808 where: short stacking energy: -64.889 Base-Backbone interact. energy: 0.727 local terms energy: -120.806012 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: 11.132 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: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -871.875877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.875877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.875877 (E_RNA) where: Base-Base interactions energy: -594.870 where: short stacking energy: -259.074 Base-Backbone interact. energy: -1.771 local terms energy: -275.234943 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -56.773 flat angles P-C4'-P energy: -41.795 tors. eta vs tors. theta energy: -76.577 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: 499 Temperature: 0.950000 Total energy: -873.761866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.761866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.761866 (E_RNA) where: Base-Base interactions energy: -616.065 where: short stacking energy: -254.637 Base-Backbone interact. energy: -0.537 local terms energy: -257.159984 where: bonds (distance) C4'-P energy: -50.436 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -53.410 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -76.495 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: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -833.497436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.497436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.497436 (E_RNA) where: Base-Base interactions energy: -586.411 where: short stacking energy: -256.075 Base-Backbone interact. energy: -0.388 local terms energy: -246.698071 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -70.802 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: 4, replica: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -748.543590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.543590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.543590 (E_RNA) where: Base-Base interactions energy: -502.776 where: short stacking energy: -238.066 Base-Backbone interact. energy: -0.952 local terms energy: -244.815650 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -57.307 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -69.445 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: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -736.389901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.389901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.389901 (E_RNA) where: Base-Base interactions energy: -525.509 where: short stacking energy: -210.518 Base-Backbone interact. energy: -1.612 local terms energy: -209.268663 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -52.836 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -50.767 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: 499 Temperature: 1.150000 Total energy: -672.906555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.906555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.906555 (E_RNA) where: Base-Base interactions energy: -453.840 where: short stacking energy: -205.576 Base-Backbone interact. energy: -1.127 local terms energy: -217.939367 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -56.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -674.605728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.605728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.605728 (E_RNA) where: Base-Base interactions energy: -486.109 where: short stacking energy: -172.949 Base-Backbone interact. energy: -0.409 local terms energy: -188.087136 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -31.733 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: 8 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -556.048129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.048129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.048129 (E_RNA) where: Base-Base interactions energy: -388.389 where: short stacking energy: -182.433 Base-Backbone interact. energy: 1.481 local terms energy: -169.139907 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -37.112 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: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -424.645069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.645069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.645069 (E_RNA) where: Base-Base interactions energy: -260.999 where: short stacking energy: -126.675 Base-Backbone interact. energy: -1.692 local terms energy: -161.954309 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -13.265 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: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -213.851612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.851612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.851612 (E_RNA) where: Base-Base interactions energy: -76.152 where: short stacking energy: -67.534 Base-Backbone interact. energy: -0.517 local terms energy: -137.182784 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: 4.205 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: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -878.792216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.792216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.792216 (E_RNA) where: Base-Base interactions energy: -633.934 where: short stacking energy: -260.061 Base-Backbone interact. energy: -0.616 local terms energy: -244.243006 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -72.040 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: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -858.587374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.587374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.587374 (E_RNA) where: Base-Base interactions energy: -607.393 where: short stacking energy: -258.019 Base-Backbone interact. energy: -0.610 local terms energy: -250.584126 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -75.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -836.168678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.168678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.168678 (E_RNA) where: Base-Base interactions energy: -591.192 where: short stacking energy: -258.443 Base-Backbone interact. energy: -0.037 local terms energy: -244.939382 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -52.594 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: -72.302 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: 4, replica: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -742.135382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.135382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.135382 (E_RNA) where: Base-Base interactions energy: -523.384 where: short stacking energy: -221.178 Base-Backbone interact. energy: -0.205 local terms energy: -218.546394 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -56.322 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: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -722.979777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.979777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.979777 (E_RNA) where: Base-Base interactions energy: -505.181 where: short stacking energy: -205.109 Base-Backbone interact. energy: -1.053 local terms energy: -216.745609 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -57.090 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -49.159 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: 6, replica: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -695.790217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.790217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.790217 (E_RNA) where: Base-Base interactions energy: -473.117 where: short stacking energy: -213.174 Base-Backbone interact. energy: 1.027 local terms energy: -223.700860 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -68.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -588.265125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.265125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.265125 (E_RNA) where: Base-Base interactions energy: -392.455 where: short stacking energy: -186.065 Base-Backbone interact. energy: 0.407 local terms energy: -196.217703 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -46.731 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: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -674.601704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.601704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.601704 (E_RNA) where: Base-Base interactions energy: -476.747 where: short stacking energy: -192.546 Base-Backbone interact. energy: -0.434 local terms energy: -197.420797 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -53.567 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: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -412.904271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.904271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.904271 (E_RNA) where: Base-Base interactions energy: -262.316 where: short stacking energy: -114.210 Base-Backbone interact. energy: -0.335 local terms energy: -150.252790 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -19.189 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: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -220.242432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.242432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.242432 (E_RNA) where: Base-Base interactions energy: -82.284 where: short stacking energy: -71.949 Base-Backbone interact. energy: -1.990 local terms energy: -135.968523 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -51.898 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -891.116556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.116556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.116556 (E_RNA) where: Base-Base interactions energy: -632.386 where: short stacking energy: -252.229 Base-Backbone interact. energy: -0.399 local terms energy: -258.331592 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -56.986 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -75.689 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: 501 Temperature: 0.950000 Total energy: -854.064765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.064765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.064765 (E_RNA) where: Base-Base interactions energy: -604.084 where: short stacking energy: -252.444 Base-Backbone interact. energy: -1.752 local terms energy: -248.228729 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -71.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -821.236744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.236744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.236744 (E_RNA) where: Base-Base interactions energy: -568.642 where: short stacking energy: -252.337 Base-Backbone interact. energy: -0.907 local terms energy: -251.688100 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -53.102 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -74.784 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: 4, replica: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -754.251458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.251458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.251458 (E_RNA) where: Base-Base interactions energy: -530.756 where: short stacking energy: -225.776 Base-Backbone interact. energy: -0.624 local terms energy: -222.871179 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -66.144 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: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -737.916665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.916665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.916665 (E_RNA) where: Base-Base interactions energy: -499.485 where: short stacking energy: -206.511 Base-Backbone interact. energy: -0.790 local terms energy: -237.640853 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -57.490 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: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -678.094831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.094831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.094831 (E_RNA) where: Base-Base interactions energy: -461.109 where: short stacking energy: -199.173 Base-Backbone interact. energy: -0.085 local terms energy: -216.900570 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -58.267 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: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -596.726888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.726888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.726888 (E_RNA) where: Base-Base interactions energy: -402.933 where: short stacking energy: -187.791 Base-Backbone interact. energy: -1.462 local terms energy: -192.331687 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -669.580721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.580721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.580721 (E_RNA) where: Base-Base interactions energy: -466.878 where: short stacking energy: -198.356 Base-Backbone interact. energy: -1.008 local terms energy: -201.694037 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -54.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -415.611553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.611553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.611553 (E_RNA) where: Base-Base interactions energy: -264.214 where: short stacking energy: -124.295 Base-Backbone interact. energy: -0.973 local terms energy: -150.424698 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -220.807453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.807453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.807453 (E_RNA) where: Base-Base interactions energy: -106.449 where: short stacking energy: -84.897 Base-Backbone interact. energy: -0.425 local terms energy: -113.933303 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -12.408 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) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 33245410 moves confirmed later: 35952242 all moves confirmed: 69197652 percent of confirmed moves: 8.649707 current total energy: -822.074831 recalc. total energy: -822.074831 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 31297486 moves confirmed later: 33638484 all moves confirmed: 64935970 percent of confirmed moves: 8.116996 current total energy: -819.970901 recalc. total energy: -819.970901 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 38228373 moves confirmed later: 42364462 all moves confirmed: 80592835 percent of confirmed moves: 10.074104 current total energy: -786.485257 recalc. total energy: -786.485257 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 42735480 moves confirmed later: 48625822 all moves confirmed: 91361302 percent of confirmed moves: 11.420163 current total energy: -706.294886 recalc. total energy: -706.294886 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 45689963 moves confirmed later: 52245750 all moves confirmed: 97935713 percent of confirmed moves: 12.241964 current total energy: -623.892600 recalc. total energy: -623.892600 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 43307971 moves confirmed later: 48916648 all moves confirmed: 92224619 percent of confirmed moves: 11.528077 current total energy: -585.818791 recalc. total energy: -585.818791 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 54894416 moves confirmed later: 63855866 all moves confirmed: 118750282 percent of confirmed moves: 14.843785 current total energy: -556.906242 recalc. total energy: -556.906242 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 38724279 moves confirmed later: 43375897 all moves confirmed: 82100176 percent of confirmed moves: 10.262522 current total energy: -519.282774 recalc. total energy: -519.282774 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 63474427 moves confirmed later: 75398253 all moves confirmed: 138872680 percent of confirmed moves: 17.359085 current total energy: -327.224650 recalc. total energy: -327.224650 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 85922695 moves confirmed later: 104148950 all moves confirmed: 190071645 percent of confirmed moves: 23.758956 current total energy: -129.230060 recalc. total energy: -129.230060 out arg RESULTS//1/R1209-463763e7_01 Time of doing 8000000 iterations: 10529.757 seconds